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OTAVA-ZINC04062688

 MMsINC code: MMs02582608
Type: Ionized
Formula: C21H12NO6S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H13NO6S/c23-19-13-5-1-2-6-14(13)20(24)17-11-12(9-10-15(17)19)29(27,28)22-18-8-4-3-7-16(18)21(25)26/h1-11,22H,(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -5.77669  SlogP: 1.6263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195067  Sterimol/B1: 4.22477  Sterimol/B2: 4.94205  Sterimol/B3: 5.12644
  Sterimol/B4: 5.69703  Sterimol/L: 14.0332 
 
 Surface and Volume Properties
  Accessible surface: 572.457  Positive charged surface: 250.261  Negative charged surface: 322.196  Volume: 338.75
  Hydrophobic surface: 363.086  Hydrophilic surface: 209.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02582607
OTAVA-ZINC04062688