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IBS-ZINC00538857

 MMsINC code: MMs01750223
Type: Neutral
Formula: C15H12ClN3OS
SMILES:   Clc1ccc(NC=2S\C(=C/c3n(ccc3)C)\C(=O)N=2)cc1
InChI:   InChI=1/C15H12ClN3OS/c1-19-8-2-3-12(19)9-13-14(20)18-15(21-13)17-11-6-4-10(16)5-7-11/h2-9H,1H3,(H,17,18,20)/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.8 g/mol  logS: -4.23373  SlogP: 4.1201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00770238  Sterimol/B1: 2.50022  Sterimol/B2: 2.56302  Sterimol/B3: 2.91945
  Sterimol/B4: 6.03424  Sterimol/L: 17.7162 
 
 Surface and Volume Properties
  Accessible surface: 537.745  Positive charged surface: 260.698  Negative charged surface: 277.047  Volume: 279.5
  Hydrophobic surface: 404.433  Hydrophilic surface: 133.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.