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NANOSIN-ZINC01724287

 MMsINC code: MMs02199107
Type: Neutral
Formula: C12H10O3S
SMILES:   S(O)(=O)(=O)c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C12H10O3S/c13-16(14,15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=49.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.275 g/mol  logS: -4.15863  SlogP: 1.61934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403397  Sterimol/B1: 2.50977  Sterimol/B2: 2.56055  Sterimol/B3: 3.29031
  Sterimol/B4: 7.46665  Sterimol/L: 11.6005 
 
 Surface and Volume Properties
  Accessible surface: 401.046  Positive charged surface: 198.234  Negative charged surface: 191.74  Volume: 199.375
  Hydrophobic surface: 288.433  Hydrophilic surface: 112.613
 
 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


MMs02199108
NANOSIN-ZINC01724287