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CHEMDIV-ZINC04121884

 MMsINC code: MMs00928036
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S(CC(=O)c1cc(C)c(OC)cc1)c1[nH]nc(n1)CC
InChI:   InChI=1/C14H17N3O2S/c1-4-13-15-14(17-16-13)20-8-11(18)10-5-6-12(19-3)9(2)7-10/h5-7H,4,8H2,1-3H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -4.11068  SlogP: 2.65909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201315  Sterimol/B1: 2.04674  Sterimol/B2: 2.86495  Sterimol/B3: 3.44127
  Sterimol/B4: 6.85655  Sterimol/L: 15.4866 
 
 Surface and Volume Properties
  Accessible surface: 554.491  Positive charged surface: 376.856  Negative charged surface: 177.635  Volume: 273.75
  Hydrophobic surface: 376.473  Hydrophilic surface: 178.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.