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IBS-ZINC02286639

 MMsINC code: MMs01824067
Type: Ionized
Formula: C21H15N2O4S3-
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(Cc2cccc
c2)C1=S
InChI:   InChI=1/C21H15N2O4S3/c22-30(25,26)17-9-6-15(7-10-17)18-11-8-16(27-18)12-19-20(24)23(21(28)29-19)13-14-4-2-1-3-5-14/h1-12H,13H2,(H-,22,25,26)/q-1/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.559 g/mol  logS: -8.4036  SlogP: 4.586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050537  Sterimol/B1: 2.36573  Sterimol/B2: 3.94031  Sterimol/B3: 6.26041
  Sterimol/B4: 7.38449  Sterimol/L: 19.181 
 
 Surface and Volume Properties
  Accessible surface: 688.104  Positive charged surface: 289.411  Negative charged surface: 398.693  Volume: 391.5
  Hydrophobic surface: 454.92  Hydrophilic surface: 233.184
 
 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:


MMs01824066
IBS-ZINC02286639