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CHEMBRIDGE-ZINC01147964

 MMsINC code: MMs00671783
Type: Neutral
Formula: C19H18N2O2S2
SMILES:   s1c2c(nc1SC(CC)C(=O)Nc1ccc(cc1)C(=O)C)cccc2
InChI:   InChI=1/C19H18N2O2S2/c1-3-16(24-19-21-15-6-4-5-7-17(15)25-19)18(23)20-14-10-8-13(9-11-14)12(2)22/h4-11,16H,3H2,1-2H3,(H,20,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=86.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -6.53081  SlogP: 5.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848114  Sterimol/B1: 2.56253  Sterimol/B2: 3.42347  Sterimol/B3: 3.90529
  Sterimol/B4: 11.3263  Sterimol/L: 14.7016 
 
 Surface and Volume Properties
  Accessible surface: 623.557  Positive charged surface: 335.651  Negative charged surface: 287.906  Volume: 341.25
  Hydrophobic surface: 471.684  Hydrophilic surface: 151.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.