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PUBCHEM-ZINC05804482

 MMsINC code: MMs03392512
Type: Ionized
Formula: C17H12ClN2O3S-
SMILES:   Clc1ccc(cc1)\C=C/C(=O)NC(=S)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C17H13ClN2O3S/c18-12-8-5-11(6-9-12)7-10-15(21)20-17(24)19-14-4-2-1-3-13(14)16(22)23/h1-10H,(H,22,23)(H2,19,20,21,24)/p-1/b10-7-

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Potential Energy
Epot(MMFF94)=42.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.813 g/mol  logS: -6.28832  SlogP: 2.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455674  Sterimol/B1: 3.41587  Sterimol/B2: 3.90731  Sterimol/B3: 4.17471
  Sterimol/B4: 5.52468  Sterimol/L: 17.7625 
 
 Surface and Volume Properties
  Accessible surface: 592.057  Positive charged surface: 243.838  Negative charged surface: 348.219  Volume: 312.75
  Hydrophobic surface: 418.205  Hydrophilic surface: 173.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03392511
PUBCHEM-ZINC05804482