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PUBCHEM-ZINC06157890

 MMsINC code: MMs03568914
Type: Neutral
Formula: C14H12BrN3O4S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C(/C)\c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C14H12BrN3O4S/c1-10(11-3-2-4-13(9-11)18(19)20)16-17-23(21,22)14-7-5-12(15)6-8-14/h2-9,17H,1H3/b16-10-

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Potential Energy
Epot(MMFF94)=113.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.237 g/mol  logS: -5.69942  SlogP: 3.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972239  Sterimol/B1: 2.10953  Sterimol/B2: 4.06136  Sterimol/B3: 5.34482
  Sterimol/B4: 7.26505  Sterimol/L: 16.7336 
 
 Surface and Volume Properties
  Accessible surface: 571.455  Positive charged surface: 200.892  Negative charged surface: 370.563  Volume: 298
  Hydrophobic surface: 403.517  Hydrophilic surface: 167.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.