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ASINEX-ZINC00922041

 MMsINC code: MMs00221677
Type: Neutral
Formula: C29H34N2O4S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)Cc1cc(OC)ccc1
InChI:   InChI=1/C29H34N2O4S/c1-34-24-15-13-22(14-16-24)28(29(33)30-23-9-4-3-5-10-23)31(27(32)19-26-12-7-17-36-26)20-21-8-6-11-25(18-21)35-2/h6-8,11-18,23,28H,3-5,9-10,19-20H2,1-2H3,(H,30,33)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.667 g/mol  logS: -6.57343  SlogP: 5.88867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12975  Sterimol/B1: 2.35692  Sterimol/B2: 2.90346  Sterimol/B3: 5.07782
  Sterimol/B4: 11.97  Sterimol/L: 16.8406 
 
 Surface and Volume Properties
  Accessible surface: 771.874  Positive charged surface: 518.154  Negative charged surface: 253.72  Volume: 491.25
  Hydrophobic surface: 722.342  Hydrophilic surface: 49.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.