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PUBCHEM-ZINC06220851

 MMsINC code: MMs03617864
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-/m1/s1

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Potential Energy
Epot(MMFF94)=37.2893 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: 0.144149  Sterimol/B1: 2.33847  Sterimol/B2: 3.07016  Sterimol/B3: 5.53376
  Sterimol/B4: 6.28786  Sterimol/L: 13.7145 
 
 Surface and Volume Properties
  Accessible surface: 479.018  Positive charged surface: 253.674  Negative charged surface: 225.343  Volume: 252.75
  Hydrophobic surface: 274.028  Hydrophilic surface: 204.99
 
 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.