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KEYORGANICS-ZINC04087955

 MMsINC code: MMs02121683
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1nc(nc(Sc2ccccc2C(OC)=O)c1)N(C)C
InChI:   InChI=1/C14H14ClN3O2S/c1-18(2)14-16-11(15)8-12(17-14)21-10-7-5-4-6-9(10)13(19)20-3/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -5.40069  SlogP: 3.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107023  Sterimol/B1: 2.25404  Sterimol/B2: 3.5478  Sterimol/B3: 5.67219
  Sterimol/B4: 7.19368  Sterimol/L: 15.5297 
 
 Surface and Volume Properties
  Accessible surface: 548.771  Positive charged surface: 358.703  Negative charged surface: 190.068  Volume: 286.125
  Hydrophobic surface: 467.473  Hydrophilic surface: 81.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.