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IFLAB-ZINC02711841

 MMsINC code: MMs01998879
Type: Neutral
Formula: C17H17N3O5S2
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)C1=NCCN1S(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C17H17N3O5S2/c1-25-15-5-7-16(8-6-15)27(23,24)19-10-9-18-17(19)26-12-13-3-2-4-14(11-13)20(21)22/h2-8,11H,9-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=64.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.471 g/mol  logS: -5.60403  SlogP: 3.1635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757705  Sterimol/B1: 2.3719  Sterimol/B2: 3.252  Sterimol/B3: 4.77834
  Sterimol/B4: 8.83403  Sterimol/L: 17.8024 
 
 Surface and Volume Properties
  Accessible surface: 635.373  Positive charged surface: 362.46  Negative charged surface: 272.913  Volume: 344.75
  Hydrophobic surface: 459.652  Hydrophilic surface: 175.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.