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COMGENEX-ZINC05100617

 MMsINC code: MMs01175725
Type: Neutral
Formula: C20H29FN2O4S
SMILES:   S1CCN(C(=O)CN(C(C(OCC)=O)C)CCCOC)C1c1ccc(F)cc1
InChI:   InChI=1/C20H29FN2O4S/c1-4-27-20(25)15(2)22(10-5-12-26-3)14-18(24)23-11-13-28-19(23)16-6-8-17(21)9-7-16/h6-9,15,19H,4-5,10-14H2,1-3H3/t15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.526 g/mol  logS: -4.04634  SlogP: 2.7853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130056  Sterimol/B1: 2.0698  Sterimol/B2: 4.24024  Sterimol/B3: 4.53708
  Sterimol/B4: 11.3665  Sterimol/L: 15.6513 
 
 Surface and Volume Properties
  Accessible surface: 717.021  Positive charged surface: 502.132  Negative charged surface: 214.889  Volume: 389.125
  Hydrophobic surface: 594.703  Hydrophilic surface: 122.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01175726
COMGENEX-ZINC05100617