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PUBCHEM-ZINC05592533

 MMsINC code: MMs03316677
Type: Neutral
Formula: C20H18ClNO3S
SMILES:   Clc1c(cc(OCc2ccc(cc2)-c2sc(C(O)=O)c(n2)C)cc1C)C
InChI:   InChI=1/C20H18ClNO3S/c1-11-8-16(9-12(2)17(11)21)25-10-14-4-6-15(7-5-14)19-22-13(3)18(26-19)20(23)24/h4-9H,10H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.887 g/mol  logS: -6.24939  SlogP: 5.93236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510047  Sterimol/B1: 2.25257  Sterimol/B2: 4.18744  Sterimol/B3: 4.22274
  Sterimol/B4: 7.24675  Sterimol/L: 20.6928 
 
 Surface and Volume Properties
  Accessible surface: 653.319  Positive charged surface: 350.268  Negative charged surface: 303.051  Volume: 349.875
  Hydrophobic surface: 538.79  Hydrophilic surface: 114.529
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03316678
PUBCHEM-ZINC05592533