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ASINEX-ZINC00906638

 MMsINC code: MMs00215231
Type: Neutral
Formula: C31H35N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N(C(C(=O)NC1CCCC1)c1ccc(OC
)cc1)c1ccccc1
InChI:   InChI=1/C31H35N3O6S/c1-39-27-15-11-23(12-16-27)29(30(35)32-25-7-5-6-8-25)34(26-9-3-2-4-10-26)31(36)24-13-17-28(18-14-24)41(37,38)33-19-21-40-22-20-33/h2-4,9-18,25,29H,5-8,19-22H2,1H3,(H,32,35)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.702 g/mol  logS: -6.40069  SlogP: 4.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308901  Sterimol/B1: 2.45615  Sterimol/B2: 2.84693  Sterimol/B3: 10.0304
  Sterimol/B4: 10.0763  Sterimol/L: 17.4436 
 
 Surface and Volume Properties
  Accessible surface: 857.035  Positive charged surface: 583.767  Negative charged surface: 273.269  Volume: 537.375
  Hydrophobic surface: 740.633  Hydrophilic surface: 116.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.