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CHEMSTAR-ZINC03098861

 MMsINC code: MMs01083191
Type: Neutral
Formula: C11H7NO3S
SMILES:   S(O)(=O)(=O)c1c2c(cccc2C#N)ccc1
InChI:   InChI=1/C11H7NO3S/c12-7-9-5-1-3-8-4-2-6-10(11(8)9)16(13,14)15/h1-6H,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=79.7146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.247 g/mol  logS: -3.66376  SlogP: 1.39248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263187  Sterimol/B1: 2.97594  Sterimol/B2: 3.13463  Sterimol/B3: 4.12124
  Sterimol/B4: 6.23699  Sterimol/L: 11.1975 
 
 Surface and Volume Properties
  Accessible surface: 379.847  Positive charged surface: 166.39  Negative charged surface: 203.039  Volume: 191.25
  Hydrophobic surface: 233.266  Hydrophilic surface: 146.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01083192
CHEMSTAR-ZINC03098861