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COMGENEX-ZINC04422851

 MMsINC code: MMs01138754
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)CCCC
InChI:   InChI=1/C17H27N3O2S/c1-2-3-9-16(22)20(12-14-7-5-4-6-8-14)13-15(21)19-17-18-10-11-23-17/h10-11,14H,2-9,12-13H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=49.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.53886  SlogP: 3.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111873  Sterimol/B1: 2.17826  Sterimol/B2: 3.88856  Sterimol/B3: 3.92079
  Sterimol/B4: 12.1685  Sterimol/L: 14.5687 
 
 Surface and Volume Properties
  Accessible surface: 622.134  Positive charged surface: 446.51  Negative charged surface: 175.624  Volume: 334.5
  Hydrophobic surface: 511.26  Hydrophilic surface: 110.874
 
 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.