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MMsINC code: MMs01940999

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C=2Oc3c(ccc(C)c3C)C(=O)C=2)cc1

InChI:

InChI=1/C18H16N2O5S/c1-10-3-8-14-15(21)9-16(25-17(14)11(10)2)18(22)20-12-4-6-13(7-5-12)26(19,23)24/h3-9H,1-2H3,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8093 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -5.63802	SlogP: 2.04854	Reactive groups: 1

Topological Properties
Globularity: 0.021929	Sterimol/B1: 2.23149	Sterimol/B2: 2.80161	Sterimol/B3: 3.4201
Sterimol/B4: 7.79706	Sterimol/L: 17.9441

Surface and Volume Properties
Accessible surface: 596.505	Positive charged surface: 312.723	Negative charged surface: 283.782	Volume: 321.125
Hydrophobic surface: 386.492	Hydrophilic surface: 210.013

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

MMs01941000
IBS-ZINC05345123