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PUBCHEM-ZINC02990760

 MMsINC code: MMs02976072
Type: Ionized
Formula: C22H13ClNO5S2-
SMILES:   Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C/1\SC(=S)N(C\1=O)c1ccc(OC
)cc1
InChI:   InChI=1/C22H14ClNO5S2/c1-28-14-5-3-13(4-6-14)24-20(25)19(31-22(24)30)11-15-7-9-18(29-15)12-2-8-17(23)16(10-12)21(26)27/h2-11H,1H3,(H,26,27)/p-1/b19-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.933 g/mol  logS: -9.22308  SlogP: 4.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00922741  Sterimol/B1: 3.07898  Sterimol/B2: 3.41233  Sterimol/B3: 5.65441
  Sterimol/B4: 5.84124  Sterimol/L: 21.4956 
 
 Surface and Volume Properties
  Accessible surface: 712.015  Positive charged surface: 302.752  Negative charged surface: 409.262  Volume: 395.75
  Hydrophobic surface: 494.836  Hydrophilic surface: 217.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02976071
PUBCHEM-ZINC02990760