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ENAMINE-ZINC03354903

 MMsINC code: MMs01392052
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(C(C(=O)Nc1cc(ccc1)C)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H15N3O3S/c1-10-5-3-6-12(9-10)17-14(20)11(2)23-16-19-18-15(22-16)13-7-4-8-21-13/h3-9,11H,1-2H3,(H,17,20)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -7.34006  SlogP: 3.75732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139336  Sterimol/B1: 2.50213  Sterimol/B2: 2.50855  Sterimol/B3: 3.8153
  Sterimol/B4: 5.72751  Sterimol/L: 20.4161 
 
 Surface and Volume Properties
  Accessible surface: 586.686  Positive charged surface: 296.888  Negative charged surface: 289.797  Volume: 297.875
  Hydrophobic surface: 417.336  Hydrophilic surface: 169.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.