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CHEMBLOCK-ZINC02472159

 MMsINC code: MMs00531843
Type: Neutral
Formula: C11H14N2O6S
SMILES:   S(=O)(=O)(NCCCC(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O6S/c1-19-11(14)3-2-8-12-20(17,18)10-6-4-9(5-7-10)13(15)16/h4-7,12H,2-3,8H2,1H3

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Potential Energy
Epot(MMFF94)=28.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.307 g/mol  logS: -2.50495  SlogP: 0.8263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659869  Sterimol/B1: 3.11702  Sterimol/B2: 3.75206  Sterimol/B3: 4.13174
  Sterimol/B4: 6.4178  Sterimol/L: 16.4646 
 
 Surface and Volume Properties
  Accessible surface: 518.418  Positive charged surface: 281.749  Negative charged surface: 236.669  Volume: 250
  Hydrophobic surface: 310.421  Hydrophilic surface: 207.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.