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PUBCHEM-ZINC04926626

 MMsINC code: MMs03184580
Type: Neutral
Formula: C14H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CCC
InChI:   InChI=1/C14H21N3O3S/c1-2-4-13(19)17(9-11-5-3-7-20-11)10-12(18)16-14-15-6-8-21-14/h6,8,11H,2-5,7,9-10H2,1H3,(H,15,16,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=55.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -2.54429  SlogP: 1.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095522  Sterimol/B1: 2.48771  Sterimol/B2: 3.28766  Sterimol/B3: 3.85694
  Sterimol/B4: 9.93612  Sterimol/L: 15.0528 
 
 Surface and Volume Properties
  Accessible surface: 571.141  Positive charged surface: 409.521  Negative charged surface: 161.62  Volume: 293.375
  Hydrophobic surface: 446.045  Hydrophilic surface: 125.096
 
 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.