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MMsINC code: MMs01674272

Type: Neutral
Formula: C₂₀H₁₅NO₄S

SMILES:

s1c2c(nc1/C(=C/c1oc3c(c1)cccc3OC)/CC(O)=O)cccc2

InChI:

InChI=1/C20H15NO4S/c1-24-16-7-4-5-12-9-14(25-19(12)16)10-13(11-18(22)23)20-21-15-6-2-3-8-17(15)26-20/h2-10H,11H2,1H3,(H,22,23)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2374 kcal/mol

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -5.68507	SlogP: 5.0664	Reactive groups: 0

Topological Properties
Globularity: 0.0144082	Sterimol/B1: 2.78079	Sterimol/B2: 2.79769	Sterimol/B3: 3.42971
Sterimol/B4: 7.34413	Sterimol/L: 17.7417

Surface and Volume Properties
Accessible surface: 602.243	Positive charged surface: 359.138	Negative charged surface: 237.243	Volume: 328.375
Hydrophobic surface: 501.738	Hydrophilic surface: 100.505

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

MMs01674273
ENAMINE-ZINC06560288