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PUBCHEM-ZINC06274173

 MMsINC code: MMs03652841
Type: Neutral
Formula: C14H23N3O2S
SMILES:   s1cc(nc1CN(C(=O)CC)CCC)C(=O)NCCC
InChI:   InChI=1/C14H23N3O2S/c1-4-7-15-14(19)11-10-20-12(16-11)9-17(8-5-2)13(18)6-3/h10H,4-9H2,1-3H3,(H,15,19)

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Potential Energy
Epot(MMFF94)=22.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -1.69261  SlogP: 2.6979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421096  Sterimol/B1: 2.89833  Sterimol/B2: 3.56033  Sterimol/B3: 4.59881
  Sterimol/B4: 6.57325  Sterimol/L: 17.1861 
 
 Surface and Volume Properties
  Accessible surface: 572.726  Positive charged surface: 381.082  Negative charged surface: 191.643  Volume: 296.25
  Hydrophobic surface: 428.185  Hydrophilic surface: 144.541
 
 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.