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ENAMINE-ZINC02393715

MMsINC code: MMs01250675

Type: Neutral
Formula: C16H13Cl2N5OS
SMILES:   Clc1ccc(Cl)cc1NC(=O)CSc1nnc(n1C)-c1ccncc1
InChI:   InChI=1/C16H13Cl2N5OS/c1-23-15(10-4-6-19-7-5-10)21-22-16(23)25-9-14(24)20-13-8-11(17)2-3-12(13)18/h2-8H,9H2,1H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.6672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.286 g/mol  logS: -6.39306  SlogP: 4.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0066595  Sterimol/B1: 2.10245  Sterimol/B2: 3.18527  Sterimol/B3: 3.21073
  Sterimol/B4: 6.91755  Sterimol/L: 19.7467 
 
 Surface and Volume Properties
  Accessible surface: 615.541  Positive charged surface: 319.062  Negative charged surface: 296.479  Volume: 330.5
  Hydrophobic surface: 493.522  Hydrophilic surface: 122.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.