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OTAVA-ZINC05234353

 MMsINC code: MMs02589614
Type: Neutral
Formula: C19H15NO4S
SMILES:   S(=O)(=O)(Nc1c2c3c(CCc3ccc2)cc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H15NO4S/c21-19(22)14-4-1-5-15(11-14)25(23,24)20-17-10-9-13-8-7-12-3-2-6-16(17)18(12)13/h1-6,9-11,20H,7-8H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.398 g/mol  logS: -5.7398  SlogP: 3.43734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246796  Sterimol/B1: 2.60067  Sterimol/B2: 3.1438  Sterimol/B3: 6.68716
  Sterimol/B4: 6.71436  Sterimol/L: 14.1502 
 
 Surface and Volume Properties
  Accessible surface: 552.113  Positive charged surface: 292.732  Negative charged surface: 250.727  Volume: 309.75
  Hydrophobic surface: 381.432  Hydrophilic surface: 170.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02589615
OTAVA-ZINC05234353