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BACHEM-ZINC02391017

 MMsINC code: MMs00483041
Type: Ionized
Formula: C11H13N2O4S-
SMILES:   S(NC(C(C)C)C(=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N2O4S/c1-7(2)10(11(14)15)12-18-9-6-4-3-5-8(9)13(16)17/h3-7,10,12H,1-2H3,(H,14,15)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.301 g/mol  logS: -3.88084  SlogP: 0.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129201  Sterimol/B1: 2.84443  Sterimol/B2: 3.07855  Sterimol/B3: 4.72081
  Sterimol/B4: 6.19277  Sterimol/L: 12.1709 
 
 Surface and Volume Properties
  Accessible surface: 447.738  Positive charged surface: 205.98  Negative charged surface: 241.758  Volume: 238.25
  Hydrophobic surface: 266.933  Hydrophilic surface: 180.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00483040
BACHEM-ZINC02391017