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CHEMBRIDGE-ZINC00466506

 MMsINC code: MMs00624932
Type: Neutral
Formula: C17H19N3O2S
SMILES:   S=C(Nc1ccccc1N1CCCCC1)NC(=O)c1occc1
InChI:   InChI=1/C17H19N3O2S/c21-16(15-9-6-12-22-15)19-17(23)18-13-7-2-3-8-14(13)20-10-4-1-5-11-20/h2-3,6-9,12H,1,4-5,10-11H2,(H2,18,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -5.25149  SlogP: 3.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688413  Sterimol/B1: 2.55731  Sterimol/B2: 3.2828  Sterimol/B3: 4.10561
  Sterimol/B4: 9.20848  Sterimol/L: 15.654 
 
 Surface and Volume Properties
  Accessible surface: 574.092  Positive charged surface: 351.308  Negative charged surface: 222.784  Volume: 309.375
  Hydrophobic surface: 452.911  Hydrophilic surface: 121.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.