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PUBCHEM-ZINC00321953

 MMsINC code: MMs02653604
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C18H29N3O2S/c1-12(2)19-17(22)15-11-24-16(20-15)10-21(13(3)4)18(23)14-8-6-5-7-9-14/h11-14H,5-10H2,1-4H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -3.58888  SlogP: 3.865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145374  Sterimol/B1: 2.26089  Sterimol/B2: 5.051  Sterimol/B3: 5.23388
  Sterimol/B4: 7.11053  Sterimol/L: 14.8078 
 
 Surface and Volume Properties
  Accessible surface: 579.477  Positive charged surface: 387.292  Negative charged surface: 192.186  Volume: 352
  Hydrophobic surface: 452.293  Hydrophilic surface: 127.184
 
 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.