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CHEMBLOCK-ZINC04727630

 MMsINC code: MMs00574637
Type: Neutral
Formula: C12H14N2O6S
SMILES:   S(=O)(=O)(N1CCCC1C(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O6S/c1-20-12(15)10-6-4-8-13(10)21(18,19)11-7-3-2-5-9(11)14(16)17/h2-3,5,7,10H,4,6,8H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=68.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -3.04922  SlogP: 0.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121085  Sterimol/B1: 2.32287  Sterimol/B2: 3.06789  Sterimol/B3: 5.01108
  Sterimol/B4: 7.11133  Sterimol/L: 13.4277 
 
 Surface and Volume Properties
  Accessible surface: 486.723  Positive charged surface: 284.028  Negative charged surface: 202.694  Volume: 255.625
  Hydrophobic surface: 358.93  Hydrophilic surface: 127.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.