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ENAMINE-ZINC05120533

 MMsINC code: MMs01589678
Type: Neutral
Formula: C14H14BrNO2S
SMILES:   Brc1cc(S(=O)(=O)NCCc2ccccc2)ccc1
InChI:   InChI=1/C14H14BrNO2S/c15-13-7-4-8-14(11-13)19(17,18)16-10-9-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2

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Potential Energy
Epot(MMFF94)=23.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.241 g/mol  logS: -4.14262  SlogP: 2.97007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118828  Sterimol/B1: 3.68522  Sterimol/B2: 4.0348  Sterimol/B3: 4.13852
  Sterimol/B4: 6.21645  Sterimol/L: 13.7017 
 
 Surface and Volume Properties
  Accessible surface: 531.3  Positive charged surface: 227.67  Negative charged surface: 303.63  Volume: 277.125
  Hydrophobic surface: 449.267  Hydrophilic surface: 82.033
 
 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.