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PUBCHEM-ZINC03199948

 MMsINC code: MMs03007378
Type: Neutral
Formula: C12H12ClN3S
SMILES:   Clc1ccc(cc1)C1SC=2N(CCCN=2)C1=N
InChI:   InChI=1/C12H12ClN3S/c13-9-4-2-8(3-5-9)10-11(14)16-7-1-6-15-12(16)17-10/h2-5,10,14H,1,6-7H2/b14-11+/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.768 g/mol  logS: -4.38944  SlogP: 3.26237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973412  Sterimol/B1: 2.5598  Sterimol/B2: 3.78993  Sterimol/B3: 3.82561
  Sterimol/B4: 5.09466  Sterimol/L: 14.0315 
 
 Surface and Volume Properties
  Accessible surface: 456.67  Positive charged surface: 245.151  Negative charged surface: 211.519  Volume: 235
  Hydrophobic surface: 340.619  Hydrophilic surface: 116.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.