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COMGENEX-ZINC05097292

 MMsINC code: MMs01175057
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(CC=C)C1=NC(C)=C(Cc2ccc(OC)cc2)C(=O)N1C
InChI:   InChI=1/C17H20N2O2S/c1-5-10-22-17-18-12(2)15(16(20)19(17)3)11-13-6-8-14(21-4)9-7-13/h5-9H,1,10-11H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.30018  SlogP: 3.25887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123765  Sterimol/B1: 2.03589  Sterimol/B2: 3.48429  Sterimol/B3: 5.04291
  Sterimol/B4: 7.63425  Sterimol/L: 17.7332 
 
 Surface and Volume Properties
  Accessible surface: 569.049  Positive charged surface: 391.822  Negative charged surface: 177.227  Volume: 311.25
  Hydrophobic surface: 444.472  Hydrophilic surface: 124.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.