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PUBCHEM-ZINC02868190

 MMsINC code: MMs02947376
Type: Ionized
Formula: C25H21ClN3O3S-
SMILES:   Clc1cc(ccc1)-c1nc2c(cccc2)c(C(=O)NCCc2ccc(S(=O)([O-])=[NH])c
c2)c1C
InChI:   InChI=1/C25H22ClN3O3S/c1-16-23(25(30)28-14-13-17-9-11-20(12-10-17)33(27,31)32)21-7-2-3-8-22(21)29-24(16)18-5-4-6-19(26)15-18/h2-12,15H,13-14H2,1H3,(H3,27,28,30,31,32)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.98 g/mol  logS: -7.48986  SlogP: 4.80769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033092  Sterimol/B1: 2.82763  Sterimol/B2: 4.24929  Sterimol/B3: 4.38092
  Sterimol/B4: 8.56732  Sterimol/L: 21.875 
 
 Surface and Volume Properties
  Accessible surface: 761.296  Positive charged surface: 350.067  Negative charged surface: 405.707  Volume: 429.625
  Hydrophobic surface: 604.462  Hydrophilic surface: 156.834
 
 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:


MMs02947375
PUBCHEM-ZINC02868190