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PUBCHEM-ZINC00321959

 MMsINC code: MMs02653609
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C17H27N3O2S/c1-11(2)18-16(21)14-10-23-15(19-14)9-20(12(3)4)17(22)13-7-5-6-8-13/h10-13H,5-9H2,1-4H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -3.07366  SlogP: 3.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106796  Sterimol/B1: 2.53777  Sterimol/B2: 4.86997  Sterimol/B3: 5.24148
  Sterimol/B4: 6.93725  Sterimol/L: 15.1585 
 
 Surface and Volume Properties
  Accessible surface: 569.558  Positive charged surface: 383.909  Negative charged surface: 185.649  Volume: 336
  Hydrophobic surface: 439.515  Hydrophilic surface: 130.043
 
 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.