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PUBCHEM-ZINC04804542

 MMsINC code: MMs03173528
Type: Neutral
Formula: C13H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCC)CC
InChI:   InChI=1/C13H21N3O2S/c1-3-5-6-7-12(18)16(4-2)10-11(17)15-13-14-8-9-19-13/h8-9H,3-7,10H2,1-2H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=36.2683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.396 g/mol  logS: -3.20692  SlogP: 2.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547763  Sterimol/B1: 2.97398  Sterimol/B2: 3.18403  Sterimol/B3: 3.76817
  Sterimol/B4: 7.25197  Sterimol/L: 17.7081 
 
 Surface and Volume Properties
  Accessible surface: 550.11  Positive charged surface: 382.689  Negative charged surface: 167.421  Volume: 278.625
  Hydrophobic surface: 407.972  Hydrophilic surface: 142.138
 
 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.