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PUBCHEM-ZINC02738773

 MMsINC code: MMs02914084
Type: Ionized
Formula: C23H17ClN3O3S-
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)Nc2ccc(S(=O)([O-])=[NH])cc2
)c1C
InChI:   InChI=1/C23H18ClN3O3S/c1-14-21(23(28)26-17-10-12-18(13-11-17)31(25,29)30)19-4-2-3-5-20(19)27-22(14)15-6-8-16(24)9-7-15/h2-13H,1H3,(H3,25,26,28,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.926 g/mol  logS: -7.48435  SlogP: 5.08752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652142  Sterimol/B1: 2.9205  Sterimol/B2: 4.3988  Sterimol/B3: 4.54848
  Sterimol/B4: 8.7801  Sterimol/L: 19.5338 
 
 Surface and Volume Properties
  Accessible surface: 696.297  Positive charged surface: 295.887  Negative charged surface: 394.353  Volume: 396
  Hydrophobic surface: 546.706  Hydrophilic surface: 149.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02914083
PUBCHEM-ZINC02738773