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ENAMINE-ZINC04835644

 MMsINC code: MMs01555628
Type: Neutral
Formula: C17H16ClN5OS2
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1sc(nn1)Nc1ccc(cc1)C)C
InChI:   InChI=1/C17H16ClN5OS2/c1-10-3-6-13(7-4-10)20-16-22-23-17(26-16)25-11(2)15(24)21-14-8-5-12(18)9-19-14/h3-9,11H,1-2H3,(H,20,22)(H,19,21,24)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=77.7258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.934 g/mol  logS: -7.15152  SlogP: 4.75782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182743  Sterimol/B1: 2.42584  Sterimol/B2: 2.87437  Sterimol/B3: 3.72949
  Sterimol/B4: 7.49812  Sterimol/L: 22.1904 
 
 Surface and Volume Properties
  Accessible surface: 665.695  Positive charged surface: 334.753  Negative charged surface: 330.942  Volume: 351.5
  Hydrophobic surface: 507.188  Hydrophilic surface: 158.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.