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COMGENEX-ZINC04711340

 MMsINC code: MMs01154252
Type: Neutral
Formula: C15H18N2O2S
SMILES:   s1c2n(C\C=C/C)c(cc2cc1)C(=O)N1CCOCC1
InChI:   InChI=1/C15H18N2O2S/c1-2-3-5-17-13(11-12-4-10-20-15(12)17)14(18)16-6-8-19-9-7-16/h2-4,10-11H,5-9H2,1H3/b3-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -3.29821  SlogP: 3.0177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760999  Sterimol/B1: 2.30332  Sterimol/B2: 2.76345  Sterimol/B3: 3.85201
  Sterimol/B4: 7.97797  Sterimol/L: 13.8114 
 
 Surface and Volume Properties
  Accessible surface: 508.394  Positive charged surface: 328.139  Negative charged surface: 174.585  Volume: 277.25
  Hydrophobic surface: 434.879  Hydrophilic surface: 73.515
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.