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CHEMDIV-ZINC04881140

 MMsINC code: MMs00960306
Type: Neutral
Formula: C20H17ClN4O2S
SMILES:   Clc1ccccc1Cn1nc(C)c(NC(=O)c2noc(c2)-c2sccc2)c1C
InChI:   InChI=1/C20H17ClN4O2S/c1-12-19(13(2)25(23-12)11-14-6-3-4-7-15(14)21)22-20(26)16-10-17(27-24-16)18-8-5-9-28-18/h3-10H,11H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.901 g/mol  logS: -5.63089  SlogP: 5.43684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939392  Sterimol/B1: 2.43766  Sterimol/B2: 3.06622  Sterimol/B3: 6.09381
  Sterimol/B4: 8.17148  Sterimol/L: 18.8841 
 
 Surface and Volume Properties
  Accessible surface: 664.813  Positive charged surface: 325.446  Negative charged surface: 339.367  Volume: 368.25
  Hydrophobic surface: 580.031  Hydrophilic surface: 84.782
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.