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CHEMDIV-ZINC04359325

 MMsINC code: MMs00934521
Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1c2nc(sc2ccc1)N(C(=O)c1ccccc1OC)CCN(C)C
InChI:   InChI=1/C19H20ClN3O2S/c1-22(2)11-12-23(18(24)13-7-4-5-9-15(13)25-3)19-21-17-14(20)8-6-10-16(17)26-19/h4-10H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -5.21829  SlogP: 4.1667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341524  Sterimol/B1: 2.39889  Sterimol/B2: 2.53611  Sterimol/B3: 3.79711
  Sterimol/B4: 11.5785  Sterimol/L: 16.2217 
 
 Surface and Volume Properties
  Accessible surface: 613.232  Positive charged surface: 395.431  Negative charged surface: 217.801  Volume: 352.25
  Hydrophobic surface: 565.531  Hydrophilic surface: 47.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.