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ANALYTICONDISCOVERY-ZINC03839529

 MMsINC code: MMs00026631
Type: Neutral
Formula: C23H21N3O5S2
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC3NS(=O)(=O)c3ccc(OC)cc3)C2=O)c
c1
InChI:   InChI=1/C23H21N3O5S2/c1-31-16-3-5-17(6-4-16)33(29,30)25-20-8-10-26-21(20)22(27)24-19-7-2-14(12-18(19)23(26)28)15-9-11-32-13-15/h2-7,9,11-13,20-21,25H,8,10H2,1H3,(H,24,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.569 g/mol  logS: -5.88939  SlogP: 2.9374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103734  Sterimol/B1: 2.51822  Sterimol/B2: 3.33925  Sterimol/B3: 5.69371
  Sterimol/B4: 9.28971  Sterimol/L: 18.6622 
 
 Surface and Volume Properties
  Accessible surface: 711.587  Positive charged surface: 378.428  Negative charged surface: 333.158  Volume: 414.75
  Hydrophobic surface: 545.328  Hydrophilic surface: 166.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.