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IFLAB-ZINC02451203

 MMsINC code: MMs01988519
Type: Neutral
Formula: C19H17N3O5S3
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N)cc2)C1=
S
InChI:   InChI=1/C19H17N3O5S3/c1-27-14-6-2-12(3-7-14)10-16-18(24)22(19(28)29-16)11-17(23)21-13-4-8-15(9-5-13)30(20,25)26/h2-10H,11H2,1H3,(H,21,23)(H2,20,25,26)/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.559 g/mol  logS: -6.51137  SlogP: 2.1825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533946  Sterimol/B1: 3.86625  Sterimol/B2: 4.29751  Sterimol/B3: 5.79175
  Sterimol/B4: 6.02789  Sterimol/L: 21.97 
 
 Surface and Volume Properties
  Accessible surface: 708.036  Positive charged surface: 360.416  Negative charged surface: 347.62  Volume: 384.5
  Hydrophobic surface: 393.482  Hydrophilic surface: 314.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01988520
IFLAB-ZINC02451203