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PUBCHEM-ZINC04917490

 MMsINC code: MMs03183387
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)CCCCC
InChI:   InChI=1/C15H23N3O2S/c1-2-3-4-5-14(20)18(10-12-6-7-12)11-13(19)17-15-16-8-9-21-15/h8-9,12H,2-7,10-11H2,1H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=48.6306 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: 0.0652805  Sterimol/B1: 3.08665  Sterimol/B2: 3.11996  Sterimol/B3: 4.06277
  Sterimol/B4: 8.45677  Sterimol/L: 17.7093 
 
 Surface and Volume Properties
  Accessible surface: 601.397  Positive charged surface: 418.344  Negative charged surface: 183.054  Volume: 305.125
  Hydrophobic surface: 440.749  Hydrophilic surface: 160.648
 
 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.