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PUBCHEM-ZINC01350932

 MMsINC code: MMs02798555
Type: Neutral
Formula: C14H21N3OS
SMILES:   s1ccnc1N1CCC(CC1)C(=O)NC1CCCC1
InChI:   InChI=1/C14H21N3OS/c18-13(16-12-3-1-2-4-12)11-5-8-17(9-6-11)14-15-7-10-19-14/h7,10-12H,1-6,8-9H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -2.22101  SlogP: 2.4183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467907  Sterimol/B1: 2.88841  Sterimol/B2: 3.77465  Sterimol/B3: 3.86216
  Sterimol/B4: 4.08118  Sterimol/L: 16.9818 
 
 Surface and Volume Properties
  Accessible surface: 527.583  Positive charged surface: 382.137  Negative charged surface: 145.446  Volume: 273.75
  Hydrophobic surface: 472.188  Hydrophilic surface: 55.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.