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PUBCHEM-ZINC06757817

 MMsINC code: MMs03853345
Type: Neutral
Formula: C20H17N3O3S
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)N(CC)c1ccc(OC)cc1
InChI:   InChI=1/C20H17N3O3S/c1-3-22(13-7-9-14(26-2)10-8-13)20(25)16-12-15-18(27-16)21-17-6-4-5-11-23(17)19(15)24/h4-12H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -5.37221  SlogP: 3.9927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01032  Sterimol/B1: 2.06442  Sterimol/B2: 2.51415  Sterimol/B3: 3.42527
  Sterimol/B4: 6.6493  Sterimol/L: 20.6382 
 
 Surface and Volume Properties
  Accessible surface: 598.425  Positive charged surface: 345.449  Negative charged surface: 252.976  Volume: 338.625
  Hydrophobic surface: 485.73  Hydrophilic surface: 112.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.