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ENAMINE-ZINC06110932

 MMsINC code: MMs01656500
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1c2N=CN(CC(=O)NCc3ccc(cc3)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H19N3O2S/c1-11-4-6-14(7-5-11)8-19-15(22)9-21-10-20-17-16(18(21)23)12(2)13(3)24-17/h4-7,10H,8-9H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -4.835  SlogP: 3.37176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265434  Sterimol/B1: 2.81866  Sterimol/B2: 3.31308  Sterimol/B3: 3.77332
  Sterimol/B4: 5.46696  Sterimol/L: 20.0018 
 
 Surface and Volume Properties
  Accessible surface: 614.465  Positive charged surface: 363.637  Negative charged surface: 250.828  Volume: 323.625
  Hydrophobic surface: 499.593  Hydrophilic surface: 114.872
 
 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.