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COMGENEX-ZINC05097362

 MMsINC code: MMs01175104
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CCCC)CC)CCC(C)C
InChI:   InChI=1/C18H31N3O2S/c1-5-7-8-15(6-2)17(23)21(11-9-14(3)4)13-16(22)20-18-19-10-12-24-18/h10,12,14-15H,5-9,11,13H2,1-4H3,(H,19,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=87.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.15612  SlogP: 4.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118367  Sterimol/B1: 2.82655  Sterimol/B2: 3.04396  Sterimol/B3: 4.81623
  Sterimol/B4: 10.0769  Sterimol/L: 17.0977 
 
 Surface and Volume Properties
  Accessible surface: 654.243  Positive charged surface: 453.357  Negative charged surface: 200.885  Volume: 359.625
  Hydrophobic surface: 488.575  Hydrophilic surface: 165.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.