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ENAMINE-ZINC05017364

 MMsINC code: MMs01575169
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1c2N=CN(CC(=O)NCCC)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C18H19N3O2S/c1-3-9-19-14(22)10-21-11-20-17-16(18(21)23)15(12(2)24-17)13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.38807  SlogP: 3.36532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816593  Sterimol/B1: 2.5852  Sterimol/B2: 4.61176  Sterimol/B3: 5.15905
  Sterimol/B4: 6.72322  Sterimol/L: 16.8663 
 
 Surface and Volume Properties
  Accessible surface: 601.22  Positive charged surface: 379.778  Negative charged surface: 221.442  Volume: 321.125
  Hydrophobic surface: 477.846  Hydrophilic surface: 123.374
 
 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.