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COMGENEX-ZINC04508281

 MMsINC code: MMs01143154
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CC1)CCCCCC
InChI:   InChI=1/C15H23N3O2S/c1-2-3-4-5-9-18(14(20)12-6-7-12)11-13(19)17-15-16-8-10-21-15/h8,10,12H,2-7,9,11H2,1H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=47.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.50842  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641866  Sterimol/B1: 2.2183  Sterimol/B2: 3.43873  Sterimol/B3: 3.74485
  Sterimol/B4: 8.54546  Sterimol/L: 17.8679 
 
 Surface and Volume Properties
  Accessible surface: 595.06  Positive charged surface: 409.757  Negative charged surface: 185.303  Volume: 306.625
  Hydrophobic surface: 440.853  Hydrophilic surface: 154.207
 
 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.