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PUBCHEM-ZINC05592524

 MMsINC code: MMs03316660
Type: Neutral
Formula: C18H13Cl2NO3S
SMILES:   Clc1ccc(Cl)cc1OCc1ccc(cc1)-c1sc(C(O)=O)c(n1)C
InChI:   InChI=1/C18H13Cl2NO3S/c1-10-16(18(22)23)25-17(21-10)12-4-2-11(3-5-12)9-24-15-8-13(19)6-7-14(15)20/h2-8H,9H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.278 g/mol  logS: -6.66274  SlogP: 5.96892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042953  Sterimol/B1: 2.34389  Sterimol/B2: 4.51341  Sterimol/B3: 4.955
  Sterimol/B4: 6.07094  Sterimol/L: 19.4821 
 
 Surface and Volume Properties
  Accessible surface: 632.241  Positive charged surface: 276.812  Negative charged surface: 355.43  Volume: 333.25
  Hydrophobic surface: 521.481  Hydrophilic surface: 110.76
 
 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


MMs03316661
PUBCHEM-ZINC05592524