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SPECS-ZINC00662893

 MMsINC code: MMs03933263
Type: Neutral
Formula: C14H12BrN3O4S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C(\C)/c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C14H12BrN3O4S/c1-10(11-2-6-13(7-3-11)18(19)20)16-17-23(21,22)14-8-4-12(15)5-9-14/h2-9,17H,1H3/b16-10+

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Potential Energy
Epot(MMFF94)=112.716 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: 0.0868367  Sterimol/B1: 2.16823  Sterimol/B2: 3.48181  Sterimol/B3: 5.00619
  Sterimol/B4: 8.73225  Sterimol/L: 15.1576 
 
 Surface and Volume Properties
  Accessible surface: 568.869  Positive charged surface: 196.774  Negative charged surface: 372.095  Volume: 298.75
  Hydrophobic surface: 398.953  Hydrophilic surface: 169.916
 
 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.