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PUBCHEM-ZINC06484321

 MMsINC code: MMs03760529
Type: Neutral
Formula: C12H12ClN3OS
SMILES:   Clc1nc(SCc2ccc(OC)cc2)nc(N)c1
InChI:   InChI=1/C12H12ClN3OS/c1-17-9-4-2-8(3-5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.767 g/mol  logS: -4.80685  SlogP: 3.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549024  Sterimol/B1: 3.08556  Sterimol/B2: 3.16787  Sterimol/B3: 4.23689
  Sterimol/B4: 5.54439  Sterimol/L: 16.8584 
 
 Surface and Volume Properties
  Accessible surface: 509.35  Positive charged surface: 288.071  Negative charged surface: 221.28  Volume: 249.375
  Hydrophobic surface: 350.16  Hydrophilic surface: 159.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.