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ENAMINE-ZINC05015174

 MMsINC code: MMs01574498
Type: Neutral
Formula: C19H16ClN5OS
SMILES:   Clc1ccc(-n2nnnc2SC(C(=O)c2c3c([nH]c2C)cccc3)C)cc1
InChI:   InChI=1/C19H16ClN5OS/c1-11-17(15-5-3-4-6-16(15)21-11)18(26)12(2)27-19-22-23-24-25(19)14-9-7-13(20)8-10-14/h3-10,12,21H,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=107.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.89 g/mol  logS: -6.44051  SlogP: 4.46892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676738  Sterimol/B1: 2.4163  Sterimol/B2: 3.84507  Sterimol/B3: 5.11018
  Sterimol/B4: 7.12382  Sterimol/L: 18.6898 
 
 Surface and Volume Properties
  Accessible surface: 627.085  Positive charged surface: 261.743  Negative charged surface: 327.913  Volume: 352.25
  Hydrophobic surface: 500.29  Hydrophilic surface: 126.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.