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MMsINC code: MMs01528344

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5707 kcal/mol

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

Topological Properties
Globularity: 0.0547295	Sterimol/B1: 3.02231	Sterimol/B2: 3.8308	Sterimol/B3: 4.16836
Sterimol/B4: 6.20186	Sterimol/L: 15.6773

Surface and Volume Properties
Accessible surface: 521.327	Positive charged surface: 283.638	Negative charged surface: 237.688	Volume: 309.5
Hydrophobic surface: 421.259	Hydrophilic surface: 100.068

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

MMs01528345
ENAMINE-ZINC03887035