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PUBCHEM-ZINC02858776

 MMsINC code: MMs02942867
Type: Neutral
Formula: C21H18ClNO5S2
SMILES:   Clc1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)ccc1OCC(OC)=O
InChI:   InChI=1/C21H18ClNO5S2/c1-27-21(24)14-28-19-12-11-16(13-17(19)22)30(25,26)23-18-9-5-6-10-20(18)29-15-7-3-2-4-8-15/h2-13,23H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.962 g/mol  logS: -7.08482  SlogP: 4.8438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107367  Sterimol/B1: 3.48441  Sterimol/B2: 4.38899  Sterimol/B3: 4.98689
  Sterimol/B4: 9.10655  Sterimol/L: 18.4053 
 
 Surface and Volume Properties
  Accessible surface: 701.325  Positive charged surface: 368.337  Negative charged surface: 332.988  Volume: 393.5
  Hydrophobic surface: 552.783  Hydrophilic surface: 148.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.