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ENAMINE-ZINC03287480

 MMsINC code: MMs01351287
Type: Neutral
Formula: C16H24N2OS
SMILES:   s1ccnc1N(C(=O)CC1CCCC1)C1CCCCC1
InChI:   InChI=1/C16H24N2OS/c19-15(12-13-6-4-5-7-13)18(16-17-10-11-20-16)14-8-2-1-3-9-14/h10-11,13-14H,1-9,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.447 g/mol  logS: -4.59146  SlogP: 4.3891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920472  Sterimol/B1: 3.00324  Sterimol/B2: 3.24758  Sterimol/B3: 4.13994
  Sterimol/B4: 7.42095  Sterimol/L: 14.901 
 
 Surface and Volume Properties
  Accessible surface: 529.048  Positive charged surface: 394.774  Negative charged surface: 134.274  Volume: 292.5
  Hydrophobic surface: 505.612  Hydrophilic surface: 23.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.