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MMsINC code: MMs03263384

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(O)c2c(cc(NC(=O)c3cc(C)c(N)cc3)cc2)c1

InChI:

InChI=1/C18H16N2O5S/c1-10-6-11(2-5-16(10)19)18(22)20-13-3-4-15-12(7-13)8-14(9-17(15)21)26(23,24)25/h2-9,21H,19H2,1H3,(H,20,22)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5671 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -4.80222	SlogP: 2.36932	Reactive groups: 0

Topological Properties
Globularity: 0.0233257	Sterimol/B1: 2.60188	Sterimol/B2: 3.69102	Sterimol/B3: 3.78031
Sterimol/B4: 5.88352	Sterimol/L: 18.6217

Surface and Volume Properties
Accessible surface: 593.822	Positive charged surface: 308.977	Negative charged surface: 274.344	Volume: 318.125
Hydrophobic surface: 340.921	Hydrophilic surface: 252.901

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03263385
PUBCHEM-ZINC05419635