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ASINEX-ZINC00824846

 MMsINC code: MMs00182476
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(=O)(=O)(NNC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H20N2O4S/c1-16-12-14-19(15-13-16)28(26,27)23-22-20(24)21(25,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,23,25H,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=145.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.59717  SlogP: 2.55212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15454  Sterimol/B1: 2.48817  Sterimol/B2: 4.63142  Sterimol/B3: 5.92801
  Sterimol/B4: 6.57691  Sterimol/L: 17.0595 
 
 Surface and Volume Properties
  Accessible surface: 639.508  Positive charged surface: 331.938  Negative charged surface: 307.57  Volume: 361.125
  Hydrophobic surface: 508.893  Hydrophilic surface: 130.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.