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PUBCHEM-ZINC00961125

 MMsINC code: MMs02744719
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CCC1)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C18H29N3O2S/c1-12(2)8-19-17(22)15-11-24-16(20-15)10-21(9-13(3)4)18(23)14-6-5-7-14/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)=53.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -2.7111  SlogP: 3.58  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594746  Sterimol/B1: 3.08477  Sterimol/B2: 3.78163  Sterimol/B3: 5.39883
  Sterimol/B4: 6.60028  Sterimol/L: 17.0976 
 
 Surface and Volume Properties
  Accessible surface: 633.456  Positive charged surface: 317.591  Negative charged surface: 175.953  Volume: 357.75
  Hydrophobic surface: 492.8  Hydrophilic surface: 140.656
 
 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.