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PUBCHEM-ZINC00258096

 MMsINC code: MMs02646877
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(ccc1)C)C(CC)C
InChI:   InChI=1/C17H21N3O2S/c1-4-13(3)20(11-15(21)19-17-18-8-9-23-17)16(22)14-7-5-6-12(2)10-14/h5-10,13H,4,11H2,1-3H3,(H,18,19,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.22293  SlogP: 3.33092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13091  Sterimol/B1: 2.52457  Sterimol/B2: 4.06611  Sterimol/B3: 4.19448
  Sterimol/B4: 7.55474  Sterimol/L: 17.4 
 
 Surface and Volume Properties
  Accessible surface: 570.648  Positive charged surface: 348.861  Negative charged surface: 221.786  Volume: 317.875
  Hydrophobic surface: 446.71  Hydrophilic surface: 123.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.