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ENAMINE-ZINC03209546

 MMsINC code: MMs01307144
Type: Neutral
Formula: C16H18ClFN2O2S
SMILES:   Clc1c2c(sc1C(=O)NCCCN1CCOCC1)cc(F)cc2
InChI:   InChI=1/C16H18ClFN2O2S/c17-14-12-3-2-11(18)10-13(12)23-15(14)16(21)19-4-1-5-20-6-8-22-9-7-20/h2-3,10H,1,4-9H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=54.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.849 g/mol  logS: -4.60477  SlogP: 3.1459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188331  Sterimol/B1: 3.13009  Sterimol/B2: 3.23918  Sterimol/B3: 4.18253
  Sterimol/B4: 5.2285  Sterimol/L: 19.2912 
 
 Surface and Volume Properties
  Accessible surface: 592.599  Positive charged surface: 366.303  Negative charged surface: 220.76  Volume: 310.25
  Hydrophobic surface: 539.43  Hydrophilic surface: 53.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01307145
ENAMINE-ZINC03209546