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PUBCHEM-ZINC06563304

 MMsINC code: MMs03797295
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)(C)C)C1CC1
InChI:   InChI=1/C14H21N3O2S/c1-14(2,3)8-12(19)17(10-4-5-10)9-11(18)16-13-15-6-7-20-13/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=82.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -3.43209  SlogP: 2.5088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121515  Sterimol/B1: 2.35383  Sterimol/B2: 3.50688  Sterimol/B3: 5.15642
  Sterimol/B4: 6.91531  Sterimol/L: 15.4185 
 
 Surface and Volume Properties
  Accessible surface: 536.023  Positive charged surface: 351.541  Negative charged surface: 184.482  Volume: 286.25
  Hydrophobic surface: 368.383  Hydrophilic surface: 167.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.