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PUBCHEM-ZINC04052271

 MMsINC code: MMs03088326
Type: Neutral
Formula: C15H9Cl2NO3S
SMILES:   Clc1cc(ccc1Cl)COc1c2cccnc2sc1C(O)=O
InChI:   InChI=1/C15H9Cl2NO3S/c16-10-4-3-8(6-11(10)17)7-21-12-9-2-1-5-18-14(9)22-13(12)15(19)20/h1-6H,7H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.213 g/mol  logS: -5.80085  SlogP: 5.1467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195324  Sterimol/B1: 2.56436  Sterimol/B2: 2.5792  Sterimol/B3: 2.99779
  Sterimol/B4: 8.68683  Sterimol/L: 15.5329 
 
 Surface and Volume Properties
  Accessible surface: 528.674  Positive charged surface: 219.875  Negative charged surface: 303.79  Volume: 286
  Hydrophobic surface: 412.818  Hydrophilic surface: 115.856
 
 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


MMs03088327
PUBCHEM-ZINC04052271