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ASINEX-ZINC03066368

 MMsINC code: MMs00285170
Type: Ionized
Formula: C20H12NO4S2-
SMILES:   S1\C(=C\c2oc(cc2)-c2c3c(ccc2)cccc3)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C20H13NO4S2/c22-18(23)11-21-19(24)17(27-20(21)26)10-13-8-9-16(25-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-10H,11H2,(H,22,23)/p-1/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -8.51887  SlogP: 3.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585356  Sterimol/B1: 2.37791  Sterimol/B2: 2.53692  Sterimol/B3: 4.00255
  Sterimol/B4: 9.63939  Sterimol/L: 15.91 
 
 Surface and Volume Properties
  Accessible surface: 581.865  Positive charged surface: 239.152  Negative charged surface: 332.597  Volume: 343.125
  Hydrophobic surface: 386.711  Hydrophilic surface: 195.154
 
 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:


MMs00285169
ASINEX-ZINC03066368