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ENAMINE-ZINC05778950

 MMsINC code: MMs01637838
Type: Neutral
Formula: C17H23N3O2S
SMILES:   S(CC(=O)NCCC(C)C)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C17H23N3O2S/c1-11(2)7-8-18-15(21)10-23-17-20-19-16(22-17)14-6-5-12(3)13(4)9-14/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -7.65488  SlogP: 3.60784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00975716  Sterimol/B1: 2.70545  Sterimol/B2: 3.33946  Sterimol/B3: 3.52775
  Sterimol/B4: 4.79166  Sterimol/L: 22.2484 
 
 Surface and Volume Properties
  Accessible surface: 645.108  Positive charged surface: 392.051  Negative charged surface: 253.058  Volume: 326
  Hydrophobic surface: 444.588  Hydrophilic surface: 200.52
 
 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.