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ENAMINE-ZINC05262160

 MMsINC code: MMs01603498
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCC(OC)=O)C)-c1ccccc1
InChI:   InChI=1/C18H19N3O3S/c1-12-14-11-15(17(23)19-10-6-9-16(22)24-2)25-18(14)21(20-12)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.90802  SlogP: 3.07842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0143401  Sterimol/B1: 2.14947  Sterimol/B2: 2.69717  Sterimol/B3: 2.86634
  Sterimol/B4: 10.1142  Sterimol/L: 19.5289 
 
 Surface and Volume Properties
  Accessible surface: 644.145  Positive charged surface: 388.992  Negative charged surface: 249.476  Volume: 335.25
  Hydrophobic surface: 541.418  Hydrophilic surface: 102.727
 
 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.