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OTAVA-ZINC05214416

 MMsINC code: MMs02589240
Type: Neutral
Formula: C12H10BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C12H10BrNO2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H

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Potential Energy
Epot(MMFF94)=33.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.187 g/mol  logS: -4.13711  SlogP: 3.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257731  Sterimol/B1: 3.61204  Sterimol/B2: 3.71045  Sterimol/B3: 4.17378
  Sterimol/B4: 6.37169  Sterimol/L: 11.9782 
 
 Surface and Volume Properties
  Accessible surface: 463.747  Positive charged surface: 187.805  Negative charged surface: 275.941  Volume: 239.875
  Hydrophobic surface: 382.594  Hydrophilic surface: 81.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.