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NCID-ZINC05887484

 MMsINC code: MMs02510095
Type: Neutral
Formula: C10H10N2O5S
SMILES:   S(CCC(O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10N2O5S/c13-9(14)5-6-18-10(15)11-7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=34.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.265 g/mol  logS: -3.3028  SlogP: 2.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159783  Sterimol/B1: 2.18228  Sterimol/B2: 3.08958  Sterimol/B3: 3.51873
  Sterimol/B4: 4.62729  Sterimol/L: 17.1307 
 
 Surface and Volume Properties
  Accessible surface: 474.923  Positive charged surface: 226.824  Negative charged surface: 248.1  Volume: 222.25
  Hydrophobic surface: 212.551  Hydrophilic surface: 262.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02510096
NCID-ZINC05887484