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MMsINC code: MMs00509486

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(O)=O)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C18H19NO5S/c1-2-24-15-7-9-16(10-8-15)25(22,23)19-12-14-6-4-3-5-13(14)11-17(19)18(20)21/h3-10,17H,2,11-12H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5207 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -3.62364	SlogP: 2.55187	Reactive groups: 0

Topological Properties
Globularity: 0.176068	Sterimol/B1: 3.49598	Sterimol/B2: 5.33627	Sterimol/B3: 5.37574
Sterimol/B4: 6.75842	Sterimol/L: 13.8014

Surface and Volume Properties
Accessible surface: 571.738	Positive charged surface: 343.01	Negative charged surface: 228.728	Volume: 321.125
Hydrophobic surface: 421.059	Hydrophilic surface: 150.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00509487
CHEMBLOCK-ZINC00938052