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PUBCHEM-ZINC04880306

 MMsINC code: MMs03181552
Type: Neutral
Formula: C16H25N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CCCCC
InChI:   InChI=1/C16H25N3O3S/c1-2-3-4-7-15(21)19(11-13-6-5-9-22-13)12-14(20)18-16-17-8-10-23-16/h8,10,13H,2-7,9,11-12H2,1H3,(H,17,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=61.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.46 g/mol  logS: -3.57473  SlogP: 2.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719816  Sterimol/B1: 2.35589  Sterimol/B2: 3.12259  Sterimol/B3: 4.14147
  Sterimol/B4: 9.55026  Sterimol/L: 17.5819 
 
 Surface and Volume Properties
  Accessible surface: 617.081  Positive charged surface: 451.128  Negative charged surface: 165.953  Volume: 326.125
  Hydrophobic surface: 493.947  Hydrophilic surface: 123.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.