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PUBCHEM-ZINC01004239

 MMsINC code: MMs02754814
Type: Neutral
Formula: C17H15ClN2O3S
SMILES:   Clc1cc(-c2oc(cc2)\C=C/2\S\C(=N\C)\N(C)C\2=O)c(OC)cc1
InChI:   InChI=1/C17H15ClN2O3S/c1-19-17-20(2)16(21)15(24-17)9-11-5-7-14(23-11)12-8-10(18)4-6-13(12)22-3/h4-9H,1-3H3/b15-9-,19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.837 g/mol  logS: -6.01086  SlogP: 4.1405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726873  Sterimol/B1: 2.51344  Sterimol/B2: 3.78841  Sterimol/B3: 4.90179
  Sterimol/B4: 8.10349  Sterimol/L: 15.9738 
 
 Surface and Volume Properties
  Accessible surface: 593.607  Positive charged surface: 358.752  Negative charged surface: 234.855  Volume: 317.5
  Hydrophobic surface: 497.591  Hydrophilic surface: 96.016
 
 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.