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PUBCHEM-ZINC04052271

 MMsINC code: MMs03088327
Type: Ionized
Formula: C15H8Cl2NO3S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.205 g/mol  logS: -6.0613  SlogP: 3.812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201591  Sterimol/B1: 2.48202  Sterimol/B2: 2.55235  Sterimol/B3: 3.16253
  Sterimol/B4: 8.03693  Sterimol/L: 15.9109 
 
 Surface and Volume Properties
  Accessible surface: 516.857  Positive charged surface: 184.986  Negative charged surface: 327.4  Volume: 281.5
  Hydrophobic surface: 410.313  Hydrophilic surface: 106.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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: 1
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Parent related molecule:


MMs03088326
PUBCHEM-ZINC04052271