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MMsINC code: MMs01699774

Type: Neutral
Formula: C₁₉H₁₇NO₂S₂

SMILES:

s1c2c(nc1/C(=C/c1ccc(SC)cc1)/CCC(O)=O)cccc2

InChI:

InChI=1/C19H17NO2S2/c1-23-15-9-6-13(7-10-15)12-14(8-11-18(21)22)19-20-16-4-2-3-5-17(16)24-19/h2-7,9-10,12H,8,11H2,1H3,(H,21,22)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0066 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -4.93976	SlogP: 5.4236	Reactive groups: 0

Topological Properties
Globularity: 0.0253788	Sterimol/B1: 2.58815	Sterimol/B2: 2.63164	Sterimol/B3: 3.22879
Sterimol/B4: 8.87182	Sterimol/L: 18.5683

Surface and Volume Properties
Accessible surface: 598.454	Positive charged surface: 300.435	Negative charged surface: 298.019	Volume: 328.75
Hydrophobic surface: 441.006	Hydrophilic surface: 157.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01699775
ENAMINE-ZINC06790654