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CHEMSTAR-ZINC01688380

 MMsINC code: MMs01079029
Type: Neutral
Formula: C7H9NO3S
SMILES:   S(O)(=O)(=O)CNc1ccccc1
InChI:   InChI=1/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=57.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -0.90739  SlogP: 0.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842785  Sterimol/B1: 3.06268  Sterimol/B2: 3.21497  Sterimol/B3: 3.2988
  Sterimol/B4: 4.55494  Sterimol/L: 11.3263 
 
 Surface and Volume Properties
  Accessible surface: 359.391  Positive charged surface: 185.271  Negative charged surface: 174.12  Volume: 156.75
  Hydrophobic surface: 212.45  Hydrophilic surface: 146.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01079030
CHEMSTAR-ZINC01688380