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NANOSIN-ZINC00061348

 MMsINC code: MMs02189936
Type: Ionized
Formula: C13H10BrN2O2S-
SMILES:   Brc1ccc(cc1)\C=N\c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C13H10BrN2O2S/c14-11-3-1-10(2-4-11)9-16-12-5-7-13(8-6-12)19(15,17)18/h1-9H,(H-,15,17,18)/q-1/b16-9+

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Potential Energy
Epot(MMFF94)=46.8668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.205 g/mol  logS: -4.65101  SlogP: 3.1713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600789  Sterimol/B1: 2.46319  Sterimol/B2: 3.36103  Sterimol/B3: 3.92451
  Sterimol/B4: 4.96498  Sterimol/L: 17.7561 
 
 Surface and Volume Properties
  Accessible surface: 526.164  Positive charged surface: 200.056  Negative charged surface: 326.108  Volume: 262.75
  Hydrophobic surface: 406.617  Hydrophilic surface: 119.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02189935
NANOSIN-ZINC00061348