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PUBCHEM-ZINC00823390

 MMsINC code: MMs02738869
Type: Ionized
Formula: C20H16NO3S-
SMILES:   s1c(-c2ccccc2)c(Cc2ccccc2)c(C(=O)[O-])c1NC(=O)C
InChI:   InChI=1/C20H17NO3S/c1-13(22)21-19-17(20(23)24)16(12-14-8-4-2-5-9-14)18(25-19)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,21,22)(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=55.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.9873  SlogP: 3.32777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150493  Sterimol/B1: 2.88256  Sterimol/B2: 4.59048  Sterimol/B3: 4.88592
  Sterimol/B4: 6.87424  Sterimol/L: 14.1041 
 
 Surface and Volume Properties
  Accessible surface: 571.737  Positive charged surface: 307.586  Negative charged surface: 264.151  Volume: 329.25
  Hydrophobic surface: 460.799  Hydrophilic surface: 110.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02738868
PUBCHEM-ZINC00823390