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IFLAB-ZINC02711560

 MMsINC code: MMs01998743
Type: Neutral
Formula: C13H16ClFN2O2S2
SMILES:   Clc1cccc(F)c1CSC1=NCCN1S(=O)(=O)CCC
InChI:   InChI=1/C13H16ClFN2O2S2/c1-2-8-21(18,19)17-7-6-16-13(17)20-9-10-11(14)4-3-5-12(10)15/h3-5H,2,6-9H2,1H3

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Potential Energy
Epot(MMFF94)=5.69401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.866 g/mol  logS: -4.49781  SlogP: 3.3901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970129  Sterimol/B1: 2.34608  Sterimol/B2: 3.25866  Sterimol/B3: 4.61283
  Sterimol/B4: 9.01471  Sterimol/L: 14.2576 
 
 Surface and Volume Properties
  Accessible surface: 557.163  Positive charged surface: 317.064  Negative charged surface: 240.099  Volume: 293.125
  Hydrophobic surface: 451.002  Hydrophilic surface: 106.161
 
 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.