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PUBCHEM-ZINC00325554

 MMsINC code: MMs02654740
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccccc1C)C(C)C)C
InChI:   InChI=1/C17H21N3O2S/c1-11(2)20(16(22)14-8-6-5-7-12(14)3)10-15(21)19-17-18-9-13(4)23-17/h5-9,11H,10H2,1-4H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.33455  SlogP: 3.24924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134074  Sterimol/B1: 2.34285  Sterimol/B2: 4.36205  Sterimol/B3: 4.60781
  Sterimol/B4: 6.98649  Sterimol/L: 16.9347 
 
 Surface and Volume Properties
  Accessible surface: 577.596  Positive charged surface: 353.963  Negative charged surface: 223.634  Volume: 319.5
  Hydrophobic surface: 468.363  Hydrophilic surface: 109.233
 
 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.