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PUBCHEM-ZINC02902516

 MMsINC code: MMs02956611
Type: Ionized
Formula: C22H17N2O4S3-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(CCc2ccc
cc2)C1=S
InChI:   InChI=1/C22H17N2O4S3/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,(H-,23,26,27)/q-1/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.586 g/mol  logS: -8.46507  SlogP: 4.36207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011347  Sterimol/B1: 3.31895  Sterimol/B2: 3.47261  Sterimol/B3: 4.66529
  Sterimol/B4: 6.72215  Sterimol/L: 22.5047 
 
 Surface and Volume Properties
  Accessible surface: 724.236  Positive charged surface: 306.328  Negative charged surface: 417.908  Volume: 407.625
  Hydrophobic surface: 493.987  Hydrophilic surface: 230.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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: 0
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Parent related molecule:


MMs02956610
PUBCHEM-ZINC02902516