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OTAVA-ZINC05552299

 MMsINC code: MMs02600915
Type: Neutral
Formula: C16H11Cl2NO3S
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\1/SC(=O)N(CC)C/1=O
InChI:   InChI=1/C16H11Cl2NO3S/c1-2-19-15(20)14(23-16(19)21)8-10-4-6-13(22-10)11-7-9(17)3-5-12(11)18/h3-8H,2H2,1H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.24 g/mol  logS: -6.92721  SlogP: 5.3096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586194  Sterimol/B1: 2.36668  Sterimol/B2: 3.72169  Sterimol/B3: 4.19104
  Sterimol/B4: 7.91959  Sterimol/L: 14.3479 
 
 Surface and Volume Properties
  Accessible surface: 557.572  Positive charged surface: 238.245  Negative charged surface: 319.327  Volume: 304
  Hydrophobic surface: 432.685  Hydrophilic surface: 124.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.