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ASINEX-ZINC02293505

 MMsINC code: MMs00267943
Type: Ionized
Formula: C14H8NO3S3-
SMILES:   s1cccc1-c1csc(NC(=O)c2sccc2)c1C(=O)[O-]
InChI:   InChI=1/C14H9NO3S3/c16-12(10-4-2-6-20-10)15-13-11(14(17)18)8(7-21-13)9-3-1-5-19-9/h1-7H,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.42 g/mol  logS: -5.40533  SlogP: 3.1539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162829  Sterimol/B1: 2.54183  Sterimol/B2: 3.09304  Sterimol/B3: 3.93191
  Sterimol/B4: 5.50731  Sterimol/L: 17.078 
 
 Surface and Volume Properties
  Accessible surface: 509.308  Positive charged surface: 187.118  Negative charged surface: 322.19  Volume: 272.125
  Hydrophobic surface: 406.649  Hydrophilic surface: 102.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00267942
ASINEX-ZINC02293505