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NCID-ZINC01758219

 MMsINC code: MMs02365846
Type: Neutral
Formula: C10H11NO4S
SMILES:   S(=O)(=O)(Cc1cc([N+](=O)[O-])ccc1)CC=C
InChI:   InChI=1/C10H11NO4S/c1-2-6-16(14,15)8-9-4-3-5-10(7-9)11(12)13/h2-5,7H,1,6,8H2

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Potential Energy
Epot(MMFF94)=66.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -2.75607  SlogP: 1.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646228  Sterimol/B1: 2.49984  Sterimol/B2: 3.7263  Sterimol/B3: 3.91977
  Sterimol/B4: 5.00147  Sterimol/L: 14.0095 
 
 Surface and Volume Properties
  Accessible surface: 436.858  Positive charged surface: 200.058  Negative charged surface: 236.8  Volume: 207.25
  Hydrophobic surface: 252.14  Hydrophilic surface: 184.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.