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CHEMDIV-ZINC00387304

 MMsINC code: MMs00849915
Type: Neutral
Formula: C12H12ClN3OS
SMILES:   Clc1ccc(cc1)-c1snc(n1)NC(=O)C(C)C
InChI:   InChI=1/C12H12ClN3OS/c1-7(2)10(17)14-12-15-11(18-16-12)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.767 g/mol  logS: -5.35603  SlogP: 3.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169171  Sterimol/B1: 2.55976  Sterimol/B2: 3.45968  Sterimol/B3: 3.7996
  Sterimol/B4: 4.68125  Sterimol/L: 17.2616 
 
 Surface and Volume Properties
  Accessible surface: 494.555  Positive charged surface: 284.111  Negative charged surface: 210.444  Volume: 244.75
  Hydrophobic surface: 372.882  Hydrophilic surface: 121.673
 
 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.