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NANOSIN-ZINC00061348

 MMsINC code: MMs02189935
Type: Neutral
Formula: C13H11BrN2O2S
SMILES:   Brc1ccc(cc1)\C=N\c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H11BrN2O2S/c14-11-3-1-10(2-4-11)9-16-12-5-7-13(8-6-12)19(15,17)18/h1-9H,(H2,15,17,18)/b16-9+

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Potential Energy
Epot(MMFF94)=24.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.213 g/mol  logS: -4.62662  SlogP: 2.8471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298501  Sterimol/B1: 2.44493  Sterimol/B2: 2.94326  Sterimol/B3: 3.25677
  Sterimol/B4: 4.91525  Sterimol/L: 17.6906 
 
 Surface and Volume Properties
  Accessible surface: 527.845  Positive charged surface: 229.097  Negative charged surface: 298.748  Volume: 262.125
  Hydrophobic surface: 380.43  Hydrophilic surface: 147.415
 
 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


MMs02189936
NANOSIN-ZINC00061348