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CHEMDIV-ZINC06820608

MMsINC code: MMs01043746

Type: Neutral
Formula: C16H14ClNO2S
SMILES:   Clc1cc(ccc1)Cn1c2cc(sc2cc1C(OC)=O)C
InChI:   InChI=1/C16H14ClNO2S/c1-10-6-13-15(21-10)8-14(16(19)20-2)18(13)9-11-4-3-5-12(17)7-11/h3-8H,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.812 g/mol  logS: -4.54157  SlogP: 4.76592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946439  Sterimol/B1: 3.4628  Sterimol/B2: 3.5334  Sterimol/B3: 4.73959
  Sterimol/B4: 7.00178  Sterimol/L: 13.4039 
 
 Surface and Volume Properties
  Accessible surface: 524.349  Positive charged surface: 264.939  Negative charged surface: 259.41  Volume: 288.125
  Hydrophobic surface: 474.017  Hydrophilic surface: 50.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.