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PUBCHEM-ZINC02868190

 MMsINC code: MMs02947375
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1cc(ccc1)-c1nc2c(cccc2)c(C(=O)NCCc2ccc(S(=O)(=O)N)cc2)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,(H,28,30)(H2,27,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.988 g/mol  logS: -7.46547  SlogP: 4.48349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236504  Sterimol/B1: 3.1241  Sterimol/B2: 3.72789  Sterimol/B3: 4.19908
  Sterimol/B4: 8.72597  Sterimol/L: 22.4152 
 
 Surface and Volume Properties
  Accessible surface: 759.64  Positive charged surface: 368.393  Negative charged surface: 384.778  Volume: 428.625
  Hydrophobic surface: 575.216  Hydrophilic surface: 184.424
 
 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: 1
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Ions/Tautomers related molecules


MMs02947376
PUBCHEM-ZINC02868190