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ASINEX-ZINC00906637

 MMsINC code: MMs00215230
Type: Neutral
Formula: C31H35N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc
1)C)c1ccccc1
InChI:   InChI=1/C31H35N3O5S/c1-23-11-13-24(14-12-23)29(30(35)32-26-7-5-6-8-26)34(27-9-3-2-4-10-27)31(36)25-15-17-28(18-16-25)40(37,38)33-19-21-39-22-20-33/h2-4,9-18,26,29H,5-8,19-22H2,1H3,(H,32,35)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=287.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.703 g/mol  logS: -6.82423  SlogP: 4.55832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956262  Sterimol/B1: 3.16098  Sterimol/B2: 4.2341  Sterimol/B3: 4.79134
  Sterimol/B4: 8.86356  Sterimol/L: 17.7586 
 
 Surface and Volume Properties
  Accessible surface: 773.921  Positive charged surface: 502.158  Negative charged surface: 271.763  Volume: 525
  Hydrophobic surface: 666.841  Hydrophilic surface: 107.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.