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IFLAB-ZINC04554344

 MMsINC code: MMs02059103
Type: Neutral
Formula: C20H29N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NC1CC1)c1cc(ccc1C)C
InChI:   InChI=1/C20H29N3O4S/c1-14-6-7-15(2)18(13-14)28(26,27)23-12-4-3-5-17(23)10-11-21-19(24)20(25)22-16-8-9-16/h6-7,13,16-17H,3-5,8-12H2,1-2H3,(H,21,24)(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -3.78627  SlogP: 1.63154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712766  Sterimol/B1: 2.51641  Sterimol/B2: 3.78022  Sterimol/B3: 4.5687
  Sterimol/B4: 9.0071  Sterimol/L: 17.1642 
 
 Surface and Volume Properties
  Accessible surface: 650.011  Positive charged surface: 423.234  Negative charged surface: 226.777  Volume: 383.375
  Hydrophobic surface: 472.527  Hydrophilic surface: 177.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.