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APOLLO-ZINC00303760

 MMsINC code: MMs00048679
Type: Neutral
Formula: C10H11NO4S
SMILES:   S(CC(OCC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H11NO4S/c1-2-15-10(12)7-16-9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3

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Potential Energy
Epot(MMFF94)=70.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -3.93189  SlogP: 2.25  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0121821  Sterimol/B1: 2.3763  Sterimol/B2: 2.37942  Sterimol/B3: 3.96641
  Sterimol/B4: 5.30937  Sterimol/L: 14.9404 
 
 Surface and Volume Properties
  Accessible surface: 446.11  Positive charged surface: 238.283  Negative charged surface: 207.827  Volume: 209.5
  Hydrophobic surface: 288.904  Hydrophilic surface: 157.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.