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COMGENEX-ZINC04573900

 MMsINC code: MMs01148484
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)CCCCC
InChI:   InChI=1/C21H29N3O2S/c1-3-5-7-14-24(16-19(25)23-21-22-13-15-27-21)20(26)18-11-9-17(10-12-18)8-6-4-2/h9-13,15H,3-8,14,16H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=79.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -6.47182  SlogP: 4.75677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424557  Sterimol/B1: 2.92178  Sterimol/B2: 3.29468  Sterimol/B3: 3.39556
  Sterimol/B4: 10.5718  Sterimol/L: 20.3664 
 
 Surface and Volume Properties
  Accessible surface: 720.344  Positive charged surface: 488.839  Negative charged surface: 231.505  Volume: 390.375
  Hydrophobic surface: 582.596  Hydrophilic surface: 137.748
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.