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CHEMDIV-ZINC01146990

 MMsINC code: MMs00863280
Type: Neutral
Formula: C16H18BrNO2S2
SMILES:   Brc1sc(S(=O)(=O)N2CCC(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C16H18BrNO2S2/c17-15-6-7-16(21-15)22(19,20)18-10-8-14(9-11-18)12-13-4-2-1-3-5-13/h1-7,14H,8-12H2

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Potential Energy
Epot(MMFF94)=45.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.361 g/mol  logS: -5.43663  SlogP: 4.15397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103428  Sterimol/B1: 2.49189  Sterimol/B2: 4.14145  Sterimol/B3: 4.70701
  Sterimol/B4: 6.18874  Sterimol/L: 17.2077 
 
 Surface and Volume Properties
  Accessible surface: 582.702  Positive charged surface: 271.437  Negative charged surface: 311.265  Volume: 323.125
  Hydrophobic surface: 527.515  Hydrophilic surface: 55.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.