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PUBCHEM-ZINC06358018

 MMsINC code: MMs03684373
Type: Neutral
Formula: C17H25N3OS
SMILES:   s1cc(nc1C(N)CC)C(=O)NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C17H25N3OS/c1-2-13(18)17-19-14(8-22-17)16(21)20-15-11-4-9-3-10(6-11)7-12(15)5-9/h8-13,15H,2-7,18H2,1H3,(H,20,21)/t9-,10+,11-,12+,13-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.473 g/mol  logS: -3.28032  SlogP: 3.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818666  Sterimol/B1: 2.25047  Sterimol/B2: 3.44867  Sterimol/B3: 4.32953
  Sterimol/B4: 7.40093  Sterimol/L: 15.532 
 
 Surface and Volume Properties
  Accessible surface: 559.454  Positive charged surface: 392.922  Negative charged surface: 166.532  Volume: 308.625
  Hydrophobic surface: 453.073  Hydrophilic surface: 106.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.