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COMGENEX-ZINC04461017

 MMsINC code: MMs01140713
Type: Neutral
Formula: C19H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)CCCCCC
InChI:   InChI=1/C19H31N3O2S/c1-2-3-4-7-13-22(15-17(23)21-19-20-12-14-25-19)18(24)11-10-16-8-5-6-9-16/h12,14,16H,2-11,13,15H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=48.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.542 g/mol  logS: -5.88275  SlogP: 4.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652257  Sterimol/B1: 2.24354  Sterimol/B2: 3.67274  Sterimol/B3: 3.78152
  Sterimol/B4: 12.5868  Sterimol/L: 17.9558 
 
 Surface and Volume Properties
  Accessible surface: 698.409  Positive charged surface: 512.346  Negative charged surface: 186.064  Volume: 371.5
  Hydrophobic surface: 575.356  Hydrophilic surface: 123.053
 
 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.