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ENAMINE-ZINC03325142

 MMsINC code: MMs01372636
Type: Neutral
Formula: C19H16ClN3O2S
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(Cc2sc3c(n2)cccc3)C1=O)CC
InChI:   InChI=1/C19H16ClN3O2S/c1-2-19(12-7-9-13(20)10-8-12)17(24)23(18(25)22-19)11-16-21-14-5-3-4-6-15(14)26-16/h3-10H,2,11H2,1H3,(H,22,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=48.2093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.875 g/mol  logS: -5.35049  SlogP: 4.8849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118545  Sterimol/B1: 2.50651  Sterimol/B2: 3.81708  Sterimol/B3: 4.0916
  Sterimol/B4: 10.0137  Sterimol/L: 14.4437 
 
 Surface and Volume Properties
  Accessible surface: 602.882  Positive charged surface: 291.386  Negative charged surface: 311.495  Volume: 339.5
  Hydrophobic surface: 489.58  Hydrophilic surface: 113.302
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.