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IFLAB-ZINC04176835

 MMsINC code: MMs02026343
Type: Neutral
Formula: C10H12N2O5S
SMILES:   s1c(NC(=O)CC)c(cc1[N+](=O)[O-])C(OCC)=O
InChI:   InChI=1/C10H12N2O5S/c1-3-7(13)11-9-6(10(14)17-4-2)5-8(18-9)12(15)16/h5H,3-4H2,1-2H3,(H,11,13)

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Potential Energy
Epot(MMFF94)=44.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.281 g/mol  logS: -3.57154  SlogP: 2.1815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018023  Sterimol/B1: 2.37518  Sterimol/B2: 2.37613  Sterimol/B3: 3.0116
  Sterimol/B4: 8.05213  Sterimol/L: 14.3631 
 
 Surface and Volume Properties
  Accessible surface: 488.607  Positive charged surface: 271.174  Negative charged surface: 217.433  Volume: 227.125
  Hydrophobic surface: 292.926  Hydrophilic surface: 195.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.