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PUBCHEM-ZINC02853655

 MMsINC code: MMs02939934
Type: Neutral
Formula: C19H23Cl2N3O5S2
SMILES:   Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc(Cl)
c1
InChI:   InChI=1/C19H23Cl2N3O5S2/c1-4-23(5-2)31(28,29)18-8-6-16(7-9-18)22-19(25)13-24(30(3,26)27)17-11-14(20)10-15(21)12-17/h6-12H,4-5,13H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.447 g/mol  logS: -5.33143  SlogP: 3.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133536  Sterimol/B1: 3.72048  Sterimol/B2: 3.84326  Sterimol/B3: 7.06317
  Sterimol/B4: 7.36316  Sterimol/L: 16.8179 
 
 Surface and Volume Properties
  Accessible surface: 730.374  Positive charged surface: 337.69  Negative charged surface: 392.685  Volume: 420.875
  Hydrophobic surface: 540.342  Hydrophilic surface: 190.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.