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KEYORGANICS-ZINC02570937

 MMsINC code: MMs02110841
Type: Neutral
Formula: C19H11BrCl2N2O2S
SMILES:   Brc1ccc(Sc2ccc(cc2[N+](=O)[O-])\C=N\c2cc(Cl)cc(Cl)c2)cc1
InChI:   InChI=1/C19H11BrCl2N2O2S/c20-13-2-4-17(5-3-13)27-19-6-1-12(7-18(19)24(25)26)11-23-16-9-14(21)8-15(22)10-16/h1-11H/b23-11+

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Potential Energy
Epot(MMFF94)=91.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.185 g/mol  logS: -9.50408  SlogP: 7.5659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501438  Sterimol/B1: 2.45277  Sterimol/B2: 4.93266  Sterimol/B3: 5.68555
  Sterimol/B4: 7.25398  Sterimol/L: 17.6826 
 
 Surface and Volume Properties
  Accessible surface: 679.231  Positive charged surface: 212.651  Negative charged surface: 466.58  Volume: 370.125
  Hydrophobic surface: 564.482  Hydrophilic surface: 114.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.