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COMGENEX-ZINC04561294

 MMsINC code: MMs01146300
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)CCCC
InChI:   InChI=1/C15H23N3O2S/c1-2-3-9-18(14(20)12-6-4-5-7-12)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)=54.6414 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: 0.0904071  Sterimol/B1: 3.13832  Sterimol/B2: 3.62746  Sterimol/B3: 3.99131
  Sterimol/B4: 7.90471  Sterimol/L: 15.5287 
 
 Surface and Volume Properties
  Accessible surface: 567.875  Positive charged surface: 401.602  Negative charged surface: 166.273  Volume: 304.875
  Hydrophobic surface: 460.214  Hydrophilic surface: 107.661
 
 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.