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CHEMDIV-ZINC06802497

 MMsINC code: MMs01029557
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S1CC(=O)N(c2cccnc12)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C19H19N3O2S/c23-17(21-15-8-3-6-13-5-1-2-7-14(13)15)11-22-16-9-4-10-20-19(16)25-12-18(22)24/h1-2,4-5,7,9-10,15H,3,6,8,11-12H2,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.54567  SlogP: 2.80957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506604  Sterimol/B1: 2.53202  Sterimol/B2: 2.63267  Sterimol/B3: 4.05563
  Sterimol/B4: 7.53242  Sterimol/L: 15.1885 
 
 Surface and Volume Properties
  Accessible surface: 571.428  Positive charged surface: 359.172  Negative charged surface: 212.257  Volume: 325.875
  Hydrophobic surface: 448.659  Hydrophilic surface: 122.769
 
 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.