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NCID-ZINC01691219

 MMsINC code: MMs02323367
Type: Ionized
Formula: C9H9O3S-
SMILES:   S(=O)(=O)([O-])c1cc2CCCc2cc1
InChI:   InChI=1/C9H10O3S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H,10,11,12)/p-1

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Potential Energy
Epot(MMFF94)=34.7174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -2.86749  SlogP: 1.07934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647343  Sterimol/B1: 2.8521  Sterimol/B2: 2.94611  Sterimol/B3: 3.18651
  Sterimol/B4: 5.12318  Sterimol/L: 11.2462 
 
 Surface and Volume Properties
  Accessible surface: 363.427  Positive charged surface: 174.433  Negative charged surface: 188.995  Volume: 168.375
  Hydrophobic surface: 248.674  Hydrophilic surface: 114.753
 
 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:


MMs02323366
NCID-ZINC01691219