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MMsINC code: MMs01528346

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(O)=O)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C18H19NO4S/c1-12-7-8-13(2)17(9-12)24(22,23)19-11-15-6-4-3-5-14(15)10-16(19)18(20)21/h3-9,16H,10-11H2,1-2H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6442 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -3.88044	SlogP: 2.77001	Reactive groups: 0

Topological Properties
Globularity: 0.248858	Sterimol/B1: 3.45635	Sterimol/B2: 4.44715	Sterimol/B3: 5.96938
Sterimol/B4: 6.36018	Sterimol/L: 13.981

Surface and Volume Properties
Accessible surface: 522.609	Positive charged surface: 303.749	Negative charged surface: 218.859	Volume: 308.75
Hydrophobic surface: 407.396	Hydrophilic surface: 115.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01528347
ENAMINE-ZINC03887036