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COMGENEX-ZINC06670789

 MMsINC code: MMs01177747
Type: Neutral
Formula: C21H28FN3O2S
SMILES:   s1c(ccc1C)CN(Cc1ccc(F)cc1)C(=O)CNCCN1CCOCC1
InChI:   InChI=1/C21H28FN3O2S/c1-17-2-7-20(28-17)16-25(15-18-3-5-19(22)6-4-18)21(26)14-23-8-9-24-10-12-27-13-11-24/h2-7,23H,8-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.538 g/mol  logS: -3.56427  SlogP: 3.17902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501768  Sterimol/B1: 2.089  Sterimol/B2: 2.98936  Sterimol/B3: 3.95157
  Sterimol/B4: 12.732  Sterimol/L: 17.4041 
 
 Surface and Volume Properties
  Accessible surface: 699.025  Positive charged surface: 471.686  Negative charged surface: 227.339  Volume: 393.625
  Hydrophobic surface: 629.545  Hydrophilic surface: 69.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01177748
COMGENEX-ZINC06670789