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PUBCHEM-ZINC05675663

 MMsINC code: MMs03343911
Type: Neutral
Formula: C10H12N2O7S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.279 g/mol  logS: -2.2254  SlogP: 0.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427716  Sterimol/B1: 2.80582  Sterimol/B2: 3.17919  Sterimol/B3: 5.05138
  Sterimol/B4: 5.36849  Sterimol/L: 15.981 
 
 Surface and Volume Properties
  Accessible surface: 497.419  Positive charged surface: 233.47  Negative charged surface: 263.95  Volume: 238.375
  Hydrophobic surface: 221.203  Hydrophilic surface: 276.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03343912
PUBCHEM-ZINC05675663