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CHEMDIV-ZINC03903612

 MMsINC code: MMs00918618
Type: Neutral
Formula: C15H13NO4S
SMILES:   S(=O)(=O)(N1Cc2c(C1)cccc2)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H13NO4S/c17-15(18)11-6-3-7-14(8-11)21(19,20)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -3.15814  SlogP: 2.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125356  Sterimol/B1: 2.57833  Sterimol/B2: 2.93427  Sterimol/B3: 5.50618
  Sterimol/B4: 5.7921  Sterimol/L: 14.3696 
 
 Surface and Volume Properties
  Accessible surface: 509.618  Positive charged surface: 264.142  Negative charged surface: 245.476  Volume: 262.875
  Hydrophobic surface: 348.114  Hydrophilic surface: 161.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00918619
CHEMDIV-ZINC03903612