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NCID-ZINC01758006

 MMsINC code: MMs02365727
Type: Neutral
Formula: C11H14N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NCC(OCCCC)=O
InChI:   InChI=1/C11H14N2O5S/c1-2-3-6-18-10(14)7-12-11(15)8-4-5-9(19-8)13(16)17/h4-5H,2-3,6-7H2,1H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=39.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.308 g/mol  logS: -3.89154  SlogP: 1.7294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0100311  Sterimol/B1: 2.37506  Sterimol/B2: 2.37622  Sterimol/B3: 4.46071
  Sterimol/B4: 4.83477  Sterimol/L: 19.1278 
 
 Surface and Volume Properties
  Accessible surface: 525.401  Positive charged surface: 281.202  Negative charged surface: 244.199  Volume: 246.125
  Hydrophobic surface: 324.159  Hydrophilic surface: 201.242
 
 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.