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IFLAB-ZINC01577022

 MMsINC code: MMs01985180
Type: Neutral
Formula: C14H10O3S
SMILES:   S(O)(=O)(=O)c1cc2c3c(ccc2cc1)cccc3
InChI:   InChI=1/C14H10O3S/c15-18(16,17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=52.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.297 g/mol  logS: -5.19071  SlogP: 2.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186526  Sterimol/B1: 2.67874  Sterimol/B2: 2.9114  Sterimol/B3: 3.41435
  Sterimol/B4: 6.35711  Sterimol/L: 13.062 
 
 Surface and Volume Properties
  Accessible surface: 439.679  Positive charged surface: 177.026  Negative charged surface: 240.511  Volume: 225.25
  Hydrophobic surface: 318.922  Hydrophilic surface: 120.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01985181
IFLAB-ZINC01577022