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IFLAB-ZINC04279328

 MMsINC code: MMs02035458
Type: Neutral
Formula: C15H18N2O2S
SMILES:   s1c(C)c(nc1NC(=O)C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O2S/c1-9(2)14(18)17-15-16-13(10(3)20-15)11-5-7-12(19-4)8-6-11/h5-9H,1-4H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -4.22819  SlogP: 3.72162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305212  Sterimol/B1: 2.34638  Sterimol/B2: 2.76803  Sterimol/B3: 3.65784
  Sterimol/B4: 6.97916  Sterimol/L: 18.1929 
 
 Surface and Volume Properties
  Accessible surface: 536.432  Positive charged surface: 352.788  Negative charged surface: 183.643  Volume: 279.875
  Hydrophobic surface: 430.462  Hydrophilic surface: 105.97
 
 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: no related molecules available.