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ENAMINE-ZINC06551898

 MMsINC code: MMs01671870
Type: Neutral
Formula: C20H17ClN4O2S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3c(sc4nc(cc(c34)C)C)C2=O)ccc1C
InChI:   InChI=1/C20H17ClN4O2S/c1-10-4-5-13(7-14(10)21)24-15(26)8-25-9-22-17-16-11(2)6-12(3)23-19(16)28-18(17)20(25)27/h4-7,9H,8H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=87.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.901 g/mol  logS: -6.81995  SlogP: 4.62926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604589  Sterimol/B1: 2.42515  Sterimol/B2: 3.87908  Sterimol/B3: 5.35341
  Sterimol/B4: 7.00329  Sterimol/L: 20.1527 
 
 Surface and Volume Properties
  Accessible surface: 658.111  Positive charged surface: 356.673  Negative charged surface: 296.327  Volume: 362.375
  Hydrophobic surface: 537.027  Hydrophilic surface: 121.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.