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CHEMSTAR-ZINC02675146

 MMsINC code: MMs01081795
Type: Neutral
Formula: C10H12N2O6S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H12N2O6S/c13-10(14)2-1-7-11-19(17,18)9-5-3-8(4-6-9)12(15)16/h3-6,11H,1-2,7H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=18.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.28 g/mol  logS: -2.09262  SlogP: 0.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859397  Sterimol/B1: 2.34763  Sterimol/B2: 4.87662  Sterimol/B3: 4.92929
  Sterimol/B4: 4.98643  Sterimol/L: 15.3113 
 
 Surface and Volume Properties
  Accessible surface: 485.317  Positive charged surface: 230.68  Negative charged surface: 254.637  Volume: 229.125
  Hydrophobic surface: 219.395  Hydrophilic surface: 265.922
 
 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


MMs01081796
CHEMSTAR-ZINC02675146