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OTAVA-ZINC00265259

 MMsINC code: MMs02554932
Type: Neutral
Formula: C14H12BrNO2S
SMILES:   Brc1ccc(cc1)\C=N\S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H12BrNO2S/c1-11-2-8-14(9-3-11)19(17,18)16-10-12-4-6-13(15)7-5-12/h2-10H,1H3/b16-10+

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Potential Energy
Epot(MMFF94)=44.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.225 g/mol  logS: -5.09702  SlogP: 3.56532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586268  Sterimol/B1: 3.55923  Sterimol/B2: 3.61731  Sterimol/B3: 3.61832
  Sterimol/B4: 5.71172  Sterimol/L: 16.7563 
 
 Surface and Volume Properties
  Accessible surface: 538.688  Positive charged surface: 228.225  Negative charged surface: 310.463  Volume: 270.75
  Hydrophobic surface: 463.567  Hydrophilic surface: 75.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.