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IFLAB-ZINC04079257

 MMsINC code: MMs02014110
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)C(C)(C)C)cc1O)cccc2
InChI:   InChI=1/C18H18N2O2S/c1-18(2,3)17(22)19-11-8-9-12(14(21)10-11)16-20-13-6-4-5-7-15(13)23-16/h4-10,21H,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=87.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -5.20846  SlogP: 4.6535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240184  Sterimol/B1: 2.54001  Sterimol/B2: 2.84417  Sterimol/B3: 4.31124
  Sterimol/B4: 5.24993  Sterimol/L: 18.4131 
 
 Surface and Volume Properties
  Accessible surface: 575.767  Positive charged surface: 339.125  Negative charged surface: 236.642  Volume: 309.625
  Hydrophobic surface: 438.595  Hydrophilic surface: 137.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.