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PUBCHEM-ZINC01491002

 MMsINC code: MMs02812248
Type: Neutral
Formula: C23H17Cl2N3O5S
SMILES:   Clc1cc(cc(c1)C#N)C(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N)c
c1C
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,(H,28,29)(H2,27,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.377 g/mol  logS: -7.71109  SlogP: 4.0694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751798  Sterimol/B1: 2.52723  Sterimol/B2: 4.70605  Sterimol/B3: 5.79819
  Sterimol/B4: 10.7719  Sterimol/L: 18.9145 
 
 Surface and Volume Properties
  Accessible surface: 767.417  Positive charged surface: 328.052  Negative charged surface: 439.364  Volume: 428.375
  Hydrophobic surface: 495.614  Hydrophilic surface: 271.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02812249
PUBCHEM-ZINC01491002