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PUBCHEM-ZINC05675663

 MMsINC code: MMs03343912
Type: Ionized
Formula: C10H11N2O7S-
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C10H12N2O7S/c13-10(14)2-1-7-11-20(17,18)19-9-5-3-8(4-6-9)12(15)16/h3-6,11H,1-2,7H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=12.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.271 g/mol  logS: -2.48585  SlogP: -0.6619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599019  Sterimol/B1: 2.81999  Sterimol/B2: 3.2887  Sterimol/B3: 5.3138
  Sterimol/B4: 5.38095  Sterimol/L: 14.8999 
 
 Surface and Volume Properties
  Accessible surface: 483.245  Positive charged surface: 196.526  Negative charged surface: 286.719  Volume: 238.875
  Hydrophobic surface: 206.503  Hydrophilic surface: 276.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03343911
PUBCHEM-ZINC05675663