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PUBCHEM-ZINC02902516

 MMsINC code: MMs02956610
Type: Neutral
Formula: C22H18N2O4S3
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(CCc2ccccc2)C1
=S
InChI:   InChI=1/C22H18N2O4S3/c23-31(26,27)18-9-6-16(7-10-18)19-11-8-17(28-19)14-20-21(25)24(22(29)30-20)13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H2,23,26,27)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.594 g/mol  logS: -8.44068  SlogP: 4.03787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132639  Sterimol/B1: 2.9464  Sterimol/B2: 3.58415  Sterimol/B3: 4.04546
  Sterimol/B4: 7.19398  Sterimol/L: 22.3754 
 
 Surface and Volume Properties
  Accessible surface: 718.787  Positive charged surface: 330.748  Negative charged surface: 388.039  Volume: 405.875
  Hydrophobic surface: 466.895  Hydrophilic surface: 251.892
 
 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


MMs02956611
PUBCHEM-ZINC02902516