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PUBCHEM-ZINC00326826

 MMsINC code: MMs02655264
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(C)(C)C)C(=O)Cc1ccccc1
InChI:   InChI=1/C17H21N3O2S/c1-17(2,3)20(12-14(21)19-16-18-9-10-23-16)15(22)11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=94.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -3.93592  SlogP: 2.95137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149123  Sterimol/B1: 2.91502  Sterimol/B2: 3.61551  Sterimol/B3: 3.86523
  Sterimol/B4: 8.14418  Sterimol/L: 15.3608 
 
 Surface and Volume Properties
  Accessible surface: 576.241  Positive charged surface: 355.694  Negative charged surface: 220.547  Volume: 320.625
  Hydrophobic surface: 459.882  Hydrophilic surface: 116.359
 
 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.