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COMGENEX-ZINC00325422

 MMsINC code: MMs01123182
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C(C)C)C
InChI:   InChI=1/C16H25N3O2S/c1-11(2)19(15(21)13-7-5-4-6-8-13)9-14(20)18-16-17-12(3)10-22-16/h10-11,13H,4-9H2,1-3H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=66.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -3.94725  SlogP: 3.20732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116538  Sterimol/B1: 3.08226  Sterimol/B2: 4.03845  Sterimol/B3: 5.91181
  Sterimol/B4: 6.22739  Sterimol/L: 14.3705 
 
 Surface and Volume Properties
  Accessible surface: 570.014  Positive charged surface: 393.981  Negative charged surface: 176.034  Volume: 316.625
  Hydrophobic surface: 464.352  Hydrophilic surface: 105.662
 
 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.