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COMGENEX-ZINC06833917

 MMsINC code: MMs01213163
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1cc(nc1CN(C(=O)CC(C)C)CCCC)C(=O)NCCCC
InChI:   InChI=1/C18H31N3O2S/c1-5-7-9-19-18(23)15-13-24-16(20-15)12-21(10-8-6-2)17(22)11-14(3)4/h13-14H,5-12H2,1-4H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=31.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -3.75349  SlogP: 4.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503666  Sterimol/B1: 2.57289  Sterimol/B2: 4.43447  Sterimol/B3: 5.12068
  Sterimol/B4: 7.38171  Sterimol/L: 19.3642 
 
 Surface and Volume Properties
  Accessible surface: 686.166  Positive charged surface: 480.596  Negative charged surface: 205.57  Volume: 364.25
  Hydrophobic surface: 526.239  Hydrophilic surface: 159.927
 
 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.