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PUBCHEM-ZINC06865154

 MMsINC code: MMs03883277
Type: Neutral
Formula: C17H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)C1CCCCC1
InChI:   InChI=1/C17H25N3O2S/c21-15(19-17-18-10-11-23-17)12-20(14-8-2-1-3-9-14)16(22)13-6-4-5-7-13/h10-11,13-14H,1-9,12H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=61.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -3.93536  SlogP: 3.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137033  Sterimol/B1: 2.54536  Sterimol/B2: 3.32572  Sterimol/B3: 5.06732
  Sterimol/B4: 7.81589  Sterimol/L: 16.1584 
 
 Surface and Volume Properties
  Accessible surface: 582.601  Positive charged surface: 408.837  Negative charged surface: 173.764  Volume: 325
  Hydrophobic surface: 505.997  Hydrophilic surface: 76.604
 
 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.