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ENAMINE-ZINC03224608

 MMsINC code: MMs01315332
Type: Neutral
Formula: C21H19Cl2N3O2S
SMILES:   Clc1cccc(NC(=O)c2c(N)c(sc2NCC)C(=O)c2ccc(Cl)cc2)c1C
InChI:   InChI=1/C21H19Cl2N3O2S/c1-3-25-21-16(20(28)26-15-6-4-5-14(23)11(15)2)17(24)19(29-21)18(27)12-7-9-13(22)10-8-12/h4-10,25H,3,24H2,1-2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=117.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.374 g/mol  logS: -7.01921  SlogP: 5.86062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628967  Sterimol/B1: 2.36267  Sterimol/B2: 3.90471  Sterimol/B3: 4.03612
  Sterimol/B4: 9.52684  Sterimol/L: 19.7879 
 
 Surface and Volume Properties
  Accessible surface: 699.536  Positive charged surface: 341.352  Negative charged surface: 358.184  Volume: 390.625
  Hydrophobic surface: 570.306  Hydrophilic surface: 129.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.