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COMGENEX-ZINC04918876

 MMsINC code: MMs01168667
Type: Neutral
Formula: C24H27N3OS
SMILES:   s1c2n(CC(C)=C)c(cc2cc1)C(=O)N1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C24H27N3OS/c1-19(2)18-27-22(17-21-10-16-29-24(21)27)23(28)26-14-12-25(13-15-26)11-6-9-20-7-4-3-5-8-20/h3-10,16-17H,1,11-15,18H2,2H3/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.566 g/mol  logS: -5.01373  SlogP: 5.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302492  Sterimol/B1: 2.1977  Sterimol/B2: 3.22921  Sterimol/B3: 4.58971
  Sterimol/B4: 8.81609  Sterimol/L: 20.354 
 
 Surface and Volume Properties
  Accessible surface: 702.398  Positive charged surface: 425.383  Negative charged surface: 271.823  Volume: 406.125
  Hydrophobic surface: 627.682  Hydrophilic surface: 74.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01168668
COMGENEX-ZINC04918876