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MMsINC code: MMs00509484

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.437 kcal/mol

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

Topological Properties
Globularity: 0.186919	Sterimol/B1: 3.67839	Sterimol/B2: 4.05484	Sterimol/B3: 5.3749
Sterimol/B4: 7.45485	Sterimol/L: 14.2935

Surface and Volume Properties
Accessible surface: 570.033	Positive charged surface: 345.324	Negative charged surface: 224.71	Volume: 319
Hydrophobic surface: 421.801	Hydrophilic surface: 148.232

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

MMs00509485
CHEMBLOCK-ZINC00938050