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PUBCHEM-ZINC00326865

 MMsINC code: MMs02655288
Type: Neutral
Formula: C16H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)CC1OCCC1
InChI:   InChI=1/C16H23N3O3S/c20-14(18-16-17-7-9-23-16)11-19(10-13-6-3-8-22-13)15(21)12-4-1-2-5-12/h7,9,12-13H,1-6,8,10-11H2,(H,17,18,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=75.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.444 g/mol  logS: -3.15924  SlogP: 2.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111817  Sterimol/B1: 2.49797  Sterimol/B2: 2.88116  Sterimol/B3: 4.67223
  Sterimol/B4: 9.55857  Sterimol/L: 14.6448 
 
 Surface and Volume Properties
  Accessible surface: 588.141  Positive charged surface: 425.667  Negative charged surface: 162.474  Volume: 318
  Hydrophobic surface: 512.15  Hydrophilic surface: 75.991
 
 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.