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PUBCHEM-ZINC01491002

 MMsINC code: MMs02812249
Type: Ionized
Formula: C23H16Cl2N3O5S-
SMILES:   Clc1cc(cc(c1)C#N)C(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)([O-])=
[NH])cc1C
InChI:   InChI=1/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H3,27,28,29,31,32)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.369 g/mol  logS: -7.73548  SlogP: 4.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687173  Sterimol/B1: 2.59769  Sterimol/B2: 4.05697  Sterimol/B3: 5.74237
  Sterimol/B4: 10.3505  Sterimol/L: 19.196 
 
 Surface and Volume Properties
  Accessible surface: 749.924  Positive charged surface: 295.738  Negative charged surface: 454.186  Volume: 432.875
  Hydrophobic surface: 519.74  Hydrophilic surface: 230.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02812248
PUBCHEM-ZINC01491002