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CHEMDIV-ZINC05234360

 MMsINC code: MMs00995344
Type: Ionized
Formula: C18H10NO5S2-
SMILES:   S1c2c3c(cccc3c(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2)C1=O
InChI:   InChI=1/C18H11NO5S2/c20-17(21)10-4-1-2-7-13(10)19-26(23,24)15-9-8-14-16-11(15)5-3-6-12(16)18(22)25-14/h1-9,19H,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.412 g/mol  logS: -6.08985  SlogP: 2.25  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250592  Sterimol/B1: 2.34309  Sterimol/B2: 4.86228  Sterimol/B3: 5.7458
  Sterimol/B4: 6.94795  Sterimol/L: 13.2818 
 
 Surface and Volume Properties
  Accessible surface: 534.348  Positive charged surface: 200.339  Negative charged surface: 325.243  Volume: 311.125
  Hydrophobic surface: 303.604  Hydrophilic surface: 230.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00995343
CHEMDIV-ZINC05234360