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ASINEX-ZINC00422140

MMsINC code: MMs00134113

Type: Neutral
Formula: C13H14ClN5OS
SMILES:   Clc1cccc(NC(=O)CSc2nc(N)cc(n2)N)c1C
InChI:   InChI=1/C13H14ClN5OS/c1-7-8(14)3-2-4-9(7)17-12(20)6-21-13-18-10(15)5-11(16)19-13/h2-5H,6H2,1H3,(H,17,20)(H4,15,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.808 g/mol  logS: -4.86635  SlogP: 2.33362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156413  Sterimol/B1: 2.28746  Sterimol/B2: 2.38755  Sterimol/B3: 3.16806
  Sterimol/B4: 6.51664  Sterimol/L: 17.5638 
 
 Surface and Volume Properties
  Accessible surface: 554.587  Positive charged surface: 315.986  Negative charged surface: 238.601  Volume: 278.375
  Hydrophobic surface: 303.182  Hydrophilic surface: 251.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.