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MAYBRIDGE-ZINC03119381

 MMsINC code: MMs02160393
Type: Neutral
Formula: C10H13FN2OS
SMILES:   S=C(Nc1cc(C)c(F)cc1)NCCO
InChI:   InChI=1/C10H13FN2OS/c1-7-6-8(2-3-9(7)11)13-10(15)12-4-5-14/h2-3,6,14H,4-5H2,1H3,(H2,12,13,15)

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Potential Energy
Epot(MMFF94)=62.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.291 g/mol  logS: -2.89774  SlogP: 1.41282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404318  Sterimol/B1: 2.2092  Sterimol/B2: 2.76255  Sterimol/B3: 3.82851
  Sterimol/B4: 6.43409  Sterimol/L: 13.8152 
 
 Surface and Volume Properties
  Accessible surface: 437.659  Positive charged surface: 276.598  Negative charged surface: 161.061  Volume: 207.5
  Hydrophobic surface: 301.464  Hydrophilic surface: 136.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.