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PUBCHEM-ZINC04509013

 MMsINC code: MMs03126826
Type: Neutral
Formula: C16H25N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CC(C)(C)C
InChI:   InChI=1/C16H25N3O3S/c1-16(2,3)9-14(21)19(10-12-5-4-7-22-12)11-13(20)18-15-17-6-8-23-15/h6,8,12H,4-5,7,9-11H2,1-3H3,(H,17,18,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.46 g/mol  logS: -3.57473  SlogP: 2.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105648  Sterimol/B1: 2.20477  Sterimol/B2: 3.33072  Sterimol/B3: 4.9542
  Sterimol/B4: 8.50361  Sterimol/L: 15.7569 
 
 Surface and Volume Properties
  Accessible surface: 592.375  Positive charged surface: 418.25  Negative charged surface: 174.125  Volume: 327.625
  Hydrophobic surface: 456.656  Hydrophilic surface: 135.719
 
 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.