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ENAMINE-ZINC04838110

 MMsINC code: MMs01556422
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1cc(OC)ccc1)Nc1cc(ccc1)C
InChI:   InChI=1/C19H20N4O2S2/c1-13-5-3-7-15(9-13)21-18-22-23-19(27-18)26-12-17(24)20-11-14-6-4-8-16(10-14)25-2/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=74.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -7.03132  SlogP: 4.27362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279395  Sterimol/B1: 2.27866  Sterimol/B2: 2.86894  Sterimol/B3: 4.79851
  Sterimol/B4: 8.69412  Sterimol/L: 21.1274 
 
 Surface and Volume Properties
  Accessible surface: 715.978  Positive charged surface: 422.317  Negative charged surface: 293.662  Volume: 367.125
  Hydrophobic surface: 550.366  Hydrophilic surface: 165.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.