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PUBCHEM-ZINC06932332

 MMsINC code: MMs03906013
Type: Neutral
Formula: C18H27N3OS
SMILES:   s1cc(nc1C(N)C)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C18H27N3OS/c1-10(19)17-21-15(9-23-17)16(22)20-11(2)18-6-12-3-13(7-18)5-14(4-12)8-18/h9-14H,3-8,19H2,1-2H3,(H,20,22)/t10-,11-,12-,13+,14-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.5 g/mol  logS: -4.42244  SlogP: 3.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104482  Sterimol/B1: 2.72737  Sterimol/B2: 3.13891  Sterimol/B3: 4.21879
  Sterimol/B4: 6.96652  Sterimol/L: 15.0748 
 
 Surface and Volume Properties
  Accessible surface: 575.381  Positive charged surface: 397.751  Negative charged surface: 177.63  Volume: 325
  Hydrophobic surface: 443.975  Hydrophilic surface: 131.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.