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COMGENEX-ZINC04559718

 MMsINC code: MMs01145950
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(CC=C)C1=NC(C)=C(Cc2cc(OC)ccc2)C(=O)N1C
InChI:   InChI=1/C17H20N2O2S/c1-5-9-22-17-18-12(2)15(16(20)19(17)3)11-13-7-6-8-14(10-13)21-4/h5-8,10H,1,9,11H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4755 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: 0.112359  Sterimol/B1: 1.99768  Sterimol/B2: 3.56549  Sterimol/B3: 4.66446
  Sterimol/B4: 7.6395  Sterimol/L: 17.4857 
 
 Surface and Volume Properties
  Accessible surface: 570.157  Positive charged surface: 391.743  Negative charged surface: 178.414  Volume: 311.625
  Hydrophobic surface: 445.447  Hydrophilic surface: 124.71
 
 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.