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CHEMDIV-ZINC04881136

 MMsINC code: MMs00960305
Type: Neutral
Formula: C20H17ClN4O2S
SMILES:   Clc1ccc(cc1)Cn1nc(C)c(NC(=O)c2noc(c2)-c2sccc2)c1C
InChI:   InChI=1/C20H17ClN4O2S/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-17(27-24-16)18-4-3-9-28-18/h3-10H,11H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=99.0171 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: 0.0405513  Sterimol/B1: 2.12561  Sterimol/B2: 3.77157  Sterimol/B3: 4.62803
  Sterimol/B4: 7.44145  Sterimol/L: 21.4473 
 
 Surface and Volume Properties
  Accessible surface: 676.994  Positive charged surface: 323.531  Negative charged surface: 353.464  Volume: 369.5
  Hydrophobic surface: 584.229  Hydrophilic surface: 92.765
 
 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.