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ENAMINE-ZINC03229040

 MMsINC code: MMs01317992
Type: Neutral
Formula: C22H19N3O3S3
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)Nc1sc3cc(ccc3n1)C)cccc2
InChI:   InChI=1/C22H19N3O3S3/c1-14-8-9-17-19(11-14)30-22(23-17)24-21(26)18-12-15-5-2-3-6-16(15)13-25(18)31(27,28)20-7-4-10-29-20/h2-11,18H,12-13H2,1H3,(H,23,24,26)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.61 g/mol  logS: -6.97242  SlogP: 4.68689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783347  Sterimol/B1: 4.14563  Sterimol/B2: 4.4607  Sterimol/B3: 5.0974
  Sterimol/B4: 6.70529  Sterimol/L: 19.3355 
 
 Surface and Volume Properties
  Accessible surface: 678.124  Positive charged surface: 354.599  Negative charged surface: 323.525  Volume: 400
  Hydrophobic surface: 583.194  Hydrophilic surface: 94.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.