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KEYORGANICS-ZINC04036458

 MMsINC code: MMs02117668
Type: Neutral
Formula: C19H17ClN4O2S
SMILES:   Clc1ccccc1CN1C(=N)c2cc(OC)c(OC)cc2N=C1SCC#N
InChI:   InChI=1/C19H17ClN4O2S/c1-25-16-9-13-15(10-17(16)26-2)23-19(27-8-7-21)24(18(13)22)11-12-5-3-4-6-14(12)20/h3-6,9-10,22H,8,11H2,1-2H3/b22-18-

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Potential Energy
Epot(MMFF94)=84.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.89 g/mol  logS: -6.31438  SlogP: 4.70905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718672  Sterimol/B1: 2.06474  Sterimol/B2: 4.13398  Sterimol/B3: 4.92051
  Sterimol/B4: 11.1216  Sterimol/L: 16.067 
 
 Surface and Volume Properties
  Accessible surface: 643.674  Positive charged surface: 401.484  Negative charged surface: 242.191  Volume: 357.125
  Hydrophobic surface: 472.934  Hydrophilic surface: 170.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.