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MAYBRIDGE-ZINC00115647

 MMsINC code: MMs02134215
Type: Neutral
Formula: C11H9ClN6OS
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSc1nc([nH]n1)N
InChI:   InChI=1/C11H9ClN6OS/c12-7-3-1-6(2-4-7)9-14-8(19-18-9)5-20-11-15-10(13)16-17-11/h1-4H,5H2,(H3,13,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.753 g/mol  logS: -6.23018  SlogP: 2.649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245595  Sterimol/B1: 2.70685  Sterimol/B2: 2.95457  Sterimol/B3: 3.32498
  Sterimol/B4: 5.20046  Sterimol/L: 19.0561 
 
 Surface and Volume Properties
  Accessible surface: 519.264  Positive charged surface: 256.432  Negative charged surface: 262.833  Volume: 248.75
  Hydrophobic surface: 265.066  Hydrophilic surface: 254.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.