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PUBCHEM-ZINC01068271

 MMsINC code: MMs02763601
Type: Neutral
Formula: C23H18ClN3O3S
SMILES:   Clc1cc2c(nc(cc2C(=O)Nc2ccc(S(=O)(=O)N)cc2)-c2ccccc2C)cc1
InChI:   InChI=1/C23H18ClN3O3S/c1-14-4-2-3-5-18(14)22-13-20(19-12-15(24)6-11-21(19)27-22)23(28)26-16-7-9-17(10-8-16)31(25,29)30/h2-13H,1H3,(H,26,28)(H2,25,29,30)

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Potential Energy
Epot(MMFF94)=96.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.934 g/mol  logS: -7.77341  SlogP: 4.76332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442818  Sterimol/B1: 2.40365  Sterimol/B2: 5.067  Sterimol/B3: 5.6023
  Sterimol/B4: 8.64912  Sterimol/L: 17.9306 
 
 Surface and Volume Properties
  Accessible surface: 695.161  Positive charged surface: 324.772  Negative charged surface: 361.82  Volume: 392.75
  Hydrophobic surface: 522.898  Hydrophilic surface: 172.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02763602
PUBCHEM-ZINC01068271