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ENAMINE-ZINC05053848

 MMsINC code: MMs01579623
Type: Neutral
Formula: C17H16ClN5O2S
SMILES:   Clc1ccc(cc1)C(NC(=O)CSc1nnnn1-c1ccc(O)cc1)C
InChI:   InChI=1/C17H16ClN5O2S/c1-11(12-2-4-13(18)5-3-12)19-16(25)10-26-17-20-21-22-23(17)14-6-8-15(24)9-7-14/h2-9,11,24H,10H2,1H3,(H,19,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=89.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.867 g/mol  logS: -5.31649  SlogP: 3.0863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387077  Sterimol/B1: 2.23838  Sterimol/B2: 2.4356  Sterimol/B3: 5.26528
  Sterimol/B4: 7.21707  Sterimol/L: 20.1984 
 
 Surface and Volume Properties
  Accessible surface: 641.713  Positive charged surface: 293.088  Negative charged surface: 314.754  Volume: 340.75
  Hydrophobic surface: 463.163  Hydrophilic surface: 178.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.