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CHEMSTAR-ZINC04504795

 MMsINC code: MMs01113071
Type: Neutral
Formula: C18H15ClN2O3S
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)\C=N/NC(=O)Cc1sccc1
InChI:   InChI=1/C18H15ClN2O3S/c1-23-17-6-4-12(9-15(17)19)16-7-5-13(24-16)11-20-21-18(22)10-14-3-2-8-25-14/h2-9,11H,10H2,1H3,(H,21,22)/b20-11-

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Potential Energy
Epot(MMFF94)=101.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.848 g/mol  logS: -6.33771  SlogP: 4.36287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264594  Sterimol/B1: 2.37769  Sterimol/B2: 3.49449  Sterimol/B3: 3.66425
  Sterimol/B4: 10.8763  Sterimol/L: 17.1214 
 
 Surface and Volume Properties
  Accessible surface: 627.919  Positive charged surface: 328.392  Negative charged surface: 299.526  Volume: 331.375
  Hydrophobic surface: 540.297  Hydrophilic surface: 87.622
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.