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PUBCHEM-ZINC04374972

 MMsINC code: MMs03117524
Type: Neutral
Formula: C15H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CCCC
InChI:   InChI=1/C15H23N3O3S/c1-2-3-6-14(20)18(10-12-5-4-8-21-12)11-13(19)17-15-16-7-9-22-15/h7,9,12H,2-6,8,10-11H2,1H3,(H,16,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=61.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -3.05951  SlogP: 2.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786749  Sterimol/B1: 2.25921  Sterimol/B2: 3.51514  Sterimol/B3: 3.71904
  Sterimol/B4: 9.92256  Sterimol/L: 16.1713 
 
 Surface and Volume Properties
  Accessible surface: 590.745  Positive charged surface: 426.841  Negative charged surface: 163.905  Volume: 312.375
  Hydrophobic surface: 466.934  Hydrophilic surface: 123.811
 
 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.