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ASINEX-ZINC00204628

 MMsINC code: MMs00091904
Type: Neutral
Formula: C15H16ClFN2O2S
SMILES:   Clc1c2c(sc1C(=O)NCCN1CCOCC1)cc(F)cc2
InChI:   InChI=1/C15H16ClFN2O2S/c16-13-11-2-1-10(17)9-12(11)22-14(13)15(20)18-3-4-19-5-7-21-8-6-19/h1-2,9H,3-8H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=63.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.822 g/mol  logS: -4.403  SlogP: 2.7558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205162  Sterimol/B1: 2.99996  Sterimol/B2: 3.23802  Sterimol/B3: 4.45213
  Sterimol/B4: 4.66081  Sterimol/L: 17.8736 
 
 Surface and Volume Properties
  Accessible surface: 556.66  Positive charged surface: 333.101  Negative charged surface: 218.023  Volume: 294.75
  Hydrophobic surface: 503.795  Hydrophilic surface: 52.865
 
 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


MMs00091905
ASINEX-ZINC00204628