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CHEMDIV-ZINC06802682

 MMsINC code: MMs01029767
Type: Neutral
Formula: C19H27N3O2S
SMILES:   S1CC(=O)N(c2cccnc12)CCCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H27N3O2S/c1-13-6-3-7-15(14(13)2)21-17(23)9-5-11-22-16-8-4-10-20-19(16)25-12-18(22)24/h4,8,10,13-15H,3,5-7,9,11-12H2,1-2H3,(H,21,23)/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -4.14873  SlogP: 3.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514723  Sterimol/B1: 2.36235  Sterimol/B2: 4.46619  Sterimol/B3: 4.94278
  Sterimol/B4: 5.5317  Sterimol/L: 17.6368 
 
 Surface and Volume Properties
  Accessible surface: 620.622  Positive charged surface: 424.767  Negative charged surface: 195.855  Volume: 352.125
  Hydrophobic surface: 456.585  Hydrophilic surface: 164.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.