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IBS-ZINC05307133

 MMsINC code: MMs01937776
Type: Neutral
Formula: C12H11ClN4OS
SMILES:   Clc1cnc(SC)nc1C(=O)NCc1cccnc1
InChI:   InChI=1/C12H11ClN4OS/c1-19-12-16-7-9(13)10(17-12)11(18)15-6-8-3-2-4-14-5-8/h2-5,7H,6H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.766 g/mol  logS: -3.45398  SlogP: 2.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532147  Sterimol/B1: 2.52907  Sterimol/B2: 3.54018  Sterimol/B3: 3.69326
  Sterimol/B4: 8.2654  Sterimol/L: 14.2001 
 
 Surface and Volume Properties
  Accessible surface: 517.312  Positive charged surface: 309.518  Negative charged surface: 207.794  Volume: 255.875
  Hydrophobic surface: 381.544  Hydrophilic surface: 135.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.