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PUBCHEM-ZINC06050821

 MMsINC code: MMs03515350
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCCCC)C1CC1)C
InChI:   InChI=1/C15H23N3O2S/c1-3-4-5-6-14(20)18(12-7-8-12)10-13(19)17-15-16-9-11(2)21-15/h9,12H,3-8,10H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=51.8027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.74548  SlogP: 2.96132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680712  Sterimol/B1: 2.84801  Sterimol/B2: 3.6355  Sterimol/B3: 4.42553
  Sterimol/B4: 8.02807  Sterimol/L: 18.2174 
 
 Surface and Volume Properties
  Accessible surface: 598.31  Positive charged surface: 413.648  Negative charged surface: 184.662  Volume: 308.75
  Hydrophobic surface: 452.535  Hydrophilic surface: 145.775
 
 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.