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ENAMINE-ZINC05261913

 MMsINC code: MMs01603231
Type: Neutral
Formula: C17H13Cl2N5OS
SMILES:   Clc1cc(N(C(=O)CSc2[nH]c3cc(Cl)cnc3n2)CCC#N)ccc1
InChI:   InChI=1/C17H13Cl2N5OS/c18-11-3-1-4-13(7-11)24(6-2-5-20)15(25)10-26-17-22-14-8-12(19)9-21-16(14)23-17/h1,3-4,7-9H,2,6,10H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.297 g/mol  logS: -7.02495  SlogP: 4.30368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447356  Sterimol/B1: 2.43167  Sterimol/B2: 3.13094  Sterimol/B3: 5.74428
  Sterimol/B4: 7.66692  Sterimol/L: 19.732 
 
 Surface and Volume Properties
  Accessible surface: 644.83  Positive charged surface: 296.767  Negative charged surface: 348.064  Volume: 343.25
  Hydrophobic surface: 430.765  Hydrophilic surface: 214.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.