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ASINEX-ZINC04344169

 MMsINC code: MMs00326385
Type: Neutral
Formula: C11H12N2O6S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H12N2O6S/c14-11(15)10-5-2-6-12(10)20(18,19)9-4-1-3-8(7-9)13(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=55.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.291 g/mol  logS: -2.63689  SlogP: 0.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170486  Sterimol/B1: 2.43742  Sterimol/B2: 3.83726  Sterimol/B3: 4.2203
  Sterimol/B4: 6.46869  Sterimol/L: 12.1787 
 
 Surface and Volume Properties
  Accessible surface: 466.675  Positive charged surface: 228.233  Negative charged surface: 238.442  Volume: 236.875
  Hydrophobic surface: 256.353  Hydrophilic surface: 210.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00326386
ASINEX-ZINC04344169