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PUBCHEM-ZINC06220859

 MMsINC code: MMs03617866
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(=O)(=O)(NC1CCCCC1O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H16N2O5S/c15-12-7-2-1-6-11(12)13-20(18,19)10-5-3-4-9(8-10)14(16)17/h3-5,8,11-13,15H,1-2,6-7H2/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=37.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -2.76647  SlogP: 1.1766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150932  Sterimol/B1: 2.34341  Sterimol/B2: 2.84886  Sterimol/B3: 5.43971
  Sterimol/B4: 5.95122  Sterimol/L: 13.8603 
 
 Surface and Volume Properties
  Accessible surface: 476.885  Positive charged surface: 252.952  Negative charged surface: 223.933  Volume: 251.875
  Hydrophobic surface: 292.247  Hydrophilic surface: 184.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.