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NCID-ZINC01644807

 MMsINC code: MMs02285822
Type: Neutral
Formula: C12H12ClN3OS
SMILES:   Clc1ccccc1Nc1nc(SC)ncc1CO
InChI:   InChI=1/C12H12ClN3OS/c1-18-12-14-6-8(7-17)11(16-12)15-10-5-3-2-4-9(10)13/h2-6,17H,7H2,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.767 g/mol  logS: -4.34777  SlogP: 3.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337463  Sterimol/B1: 2.52563  Sterimol/B2: 2.8609  Sterimol/B3: 2.98935
  Sterimol/B4: 8.87683  Sterimol/L: 12.5726 
 
 Surface and Volume Properties
  Accessible surface: 485.828  Positive charged surface: 273.705  Negative charged surface: 212.122  Volume: 247
  Hydrophobic surface: 360.626  Hydrophilic surface: 125.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.