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PUBCHEM-ZINC02873083

 MMsINC code: MMs02949477
Type: Neutral
Formula: C14H15N3O6S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)NCC)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H15N3O6S2/c1-2-15-24(20,21)13-7-3-11(4-8-13)16-25(22,23)14-9-5-12(6-10-14)17(18)19/h3-10,15-16H,2H2,1H3

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Potential Energy
Epot(MMFF94)=38.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.421 g/mol  logS: -4.00214  SlogP: 1.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883646  Sterimol/B1: 3.51861  Sterimol/B2: 4.22473  Sterimol/B3: 5.25746
  Sterimol/B4: 5.46824  Sterimol/L: 16.6557 
 
 Surface and Volume Properties
  Accessible surface: 578.263  Positive charged surface: 269.374  Negative charged surface: 308.889  Volume: 304.25
  Hydrophobic surface: 312.024  Hydrophilic surface: 266.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.