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ENAMINE-ZINC04501309

 MMsINC code: MMs01543776
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c(nnc1SC(C(=O)NCc1ccccc1)C)Nc1cc(OC)ccc1
InChI:   InChI=1/C19H20N4O2S2/c1-13(17(24)20-12-14-7-4-3-5-8-14)26-19-23-22-18(27-19)21-15-9-6-10-16(11-15)25-2/h3-11,13H,12H2,1-2H3,(H,20,24)(H,21,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -6.88461  SlogP: 4.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440322  Sterimol/B1: 2.40574  Sterimol/B2: 5.14296  Sterimol/B3: 6.12127
  Sterimol/B4: 6.40628  Sterimol/L: 19.5512 
 
 Surface and Volume Properties
  Accessible surface: 695.149  Positive charged surface: 399.999  Negative charged surface: 295.151  Volume: 369
  Hydrophobic surface: 534.026  Hydrophilic surface: 161.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.