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COMGENEX-ZINC04902934

 MMsINC code: MMs01166630
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCC)CCC)C(=O)NCCC
InChI:   InChI=1/C15H25N3O2S/c1-4-7-14(19)18(9-6-3)10-13-17-12(11-21-13)15(20)16-8-5-2/h11H,4-10H2,1-3H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=21.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -2.20783  SlogP: 3.088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829696  Sterimol/B1: 2.40917  Sterimol/B2: 5.31059  Sterimol/B3: 6.02418
  Sterimol/B4: 6.46033  Sterimol/L: 17.4478 
 
 Surface and Volume Properties
  Accessible surface: 616.659  Positive charged surface: 426.737  Negative charged surface: 189.922  Volume: 314.625
  Hydrophobic surface: 466.193  Hydrophilic surface: 150.466
 
 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.