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NCID-ZINC01758839

 MMsINC code: MMs02366170
Type: Ionized
Formula: C12H9O3S-
SMILES:   S(=O)(=O)([O-])c1c2CCc3c2c(cc1)ccc3
InChI:   InChI=1/C12H10O3S/c13-16(14,15)11-7-5-9-3-1-2-8-4-6-10(11)12(8)9/h1-3,5,7H,4,6H2,(H,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=55.0645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -3.9167  SlogP: 1.84244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455301  Sterimol/B1: 3.04728  Sterimol/B2: 3.04789  Sterimol/B3: 4.29082
  Sterimol/B4: 4.97936  Sterimol/L: 11.8264 
 
 Surface and Volume Properties
  Accessible surface: 388.882  Positive charged surface: 167.669  Negative charged surface: 211.208  Volume: 199.875
  Hydrophobic surface: 284.178  Hydrophilic surface: 104.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02366169
NCID-ZINC01758839