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PUBCHEM-ZINC05650984

 MMsINC code: MMs03337280
Type: Neutral
Formula: C2H7NO3S
SMILES:   S(=O)(=O)(NO)CC
InChI:   InChI=1/C2H7NO3S/c1-2-7(5,6)3-4/h3-4H,2H2,1H3

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Potential Energy
Epot(MMFF94)=17.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.148 g/mol  logS: 0.08177  SlogP: -0.6851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14783  Sterimol/B1: 2.79275  Sterimol/B2: 2.90375  Sterimol/B3: 3.42386
  Sterimol/B4: 3.91835  Sterimol/L: 8.95847 
 
 Surface and Volume Properties
  Accessible surface: 275.06  Positive charged surface: 153.814  Negative charged surface: 121.246  Volume: 97.125
  Hydrophobic surface: 96.1615  Hydrophilic surface: 178.8985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.