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ASINEX-ZINC00923237

 MMsINC code: MMs00222231
Type: Neutral
Formula: C27H28N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C27H28N2O4S/c1-19-7-10-25(11-8-19)34(31,32)29(14-13-21-6-4-5-20(2)15-21)18-23-16-22-17-24(33-3)9-12-26(22)28-27(23)30/h4-12,15-17H,13-14,18H2,1-3H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=85.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.597 g/mol  logS: -6.76027  SlogP: 4.58111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895144  Sterimol/B1: 2.58238  Sterimol/B2: 3.33295  Sterimol/B3: 4.87288
  Sterimol/B4: 11.9758  Sterimol/L: 18.8048 
 
 Surface and Volume Properties
  Accessible surface: 765.928  Positive charged surface: 468.616  Negative charged surface: 297.312  Volume: 452.5
  Hydrophobic surface: 671.785  Hydrophilic surface: 94.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.