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PUBCHEM-ZINC00326843

 MMsINC code: MMs02655276
Type: Neutral
Formula: C16H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CC1)CC1CCCCC1
InChI:   InChI=1/C16H23N3O2S/c20-14(18-16-17-8-9-22-16)11-19(15(21)13-6-7-13)10-12-4-2-1-3-5-12/h8-9,12-13H,1-7,10-11H2,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=57.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -3.60815  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783924  Sterimol/B1: 2.50939  Sterimol/B2: 2.72831  Sterimol/B3: 4.67751
  Sterimol/B4: 7.87995  Sterimol/L: 16.8075 
 
 Surface and Volume Properties
  Accessible surface: 580.027  Positive charged surface: 399.309  Negative charged surface: 180.719  Volume: 311.875
  Hydrophobic surface: 475.085  Hydrophilic surface: 104.942
 
 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.