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CHEMDIV-ZINC00661151

 MMsINC code: MMs00856637
Type: Neutral
Formula: C20H15ClN4O2S
SMILES:   Clc1cc(NC(=O)c2sc3nc(ccc3c2N)-c2ccncc2)c(OC)cc1
InChI:   InChI=1/C20H15ClN4O2S/c1-27-16-5-2-12(21)10-15(16)24-19(26)18-17(22)13-3-4-14(25-20(13)28-18)11-6-8-23-9-7-11/h2-10H,22H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.885 g/mol  logS: -6.15717  SlogP: 4.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100146  Sterimol/B1: 2.30143  Sterimol/B2: 2.40053  Sterimol/B3: 3.92143
  Sterimol/B4: 8.30894  Sterimol/L: 19.7266 
 
 Surface and Volume Properties
  Accessible surface: 653.446  Positive charged surface: 373.64  Negative charged surface: 269.085  Volume: 357
  Hydrophobic surface: 535.343  Hydrophilic surface: 118.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.