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MMsINC code: MMs01699775

Type: Ionized
Formula: C₁₉H₁₆NO₂S₂-

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)/p-1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0465 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.20021	SlogP: 4.0889	Reactive groups: 0

Topological Properties
Globularity: 0.0574432	Sterimol/B1: 2.45561	Sterimol/B2: 3.88791	Sterimol/B3: 4.67254
Sterimol/B4: 6.53765	Sterimol/L: 18.4613

Surface and Volume Properties
Accessible surface: 604.022	Positive charged surface: 297.579	Negative charged surface: 306.443	Volume: 330.5
Hydrophobic surface: 444.241	Hydrophilic surface: 159.781

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

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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Parent related molecule:

MMs01699774
ENAMINE-ZINC06790654