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CHEMDIV-ZINC05085013

 MMsINC code: MMs00988712
Type: Neutral
Formula: C16H12ClFN2O3S
SMILES:   Clc1cc(F)c(NC(=O)Cn2c3sccc3cc2C(OC)=O)cc1
InChI:   InChI=1/C16H12ClFN2O3S/c1-23-16(22)13-6-9-4-5-24-15(9)20(13)8-14(21)19-12-3-2-10(17)7-11(12)18/h2-7H,8H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.8 g/mol  logS: -5.54739  SlogP: 4.187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104488  Sterimol/B1: 2.22833  Sterimol/B2: 3.54219  Sterimol/B3: 4.115
  Sterimol/B4: 9.42294  Sterimol/L: 15.5358 
 
 Surface and Volume Properties
  Accessible surface: 570.27  Positive charged surface: 271.257  Negative charged surface: 292.974  Volume: 304.5
  Hydrophobic surface: 503.397  Hydrophilic surface: 66.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.