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CHEMBRIDGE-ZINC01137037

 MMsINC code: MMs00668832
Type: Neutral
Formula: C20H17NO3S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CCCc2ccccc2)C1=S
InChI:   InChI=1/C20H17NO3S2/c22-19-18(12-15-8-9-16-17(11-15)24-13-23-16)26-20(25)21(19)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2/b18-12-

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Potential Energy
Epot(MMFF94)=89.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -6.22419  SlogP: 4.24927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522863  Sterimol/B1: 2.43808  Sterimol/B2: 3.56394  Sterimol/B3: 5.56039
  Sterimol/B4: 6.68747  Sterimol/L: 18.965 
 
 Surface and Volume Properties
  Accessible surface: 642.591  Positive charged surface: 344.177  Negative charged surface: 298.415  Volume: 348.375
  Hydrophobic surface: 454.717  Hydrophilic surface: 187.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.