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MMsINC code: MMs01722866

Type: Neutral
Formula: C₁₈H₁₄NO₃S-

SMILES:

s1c2c(nc1/C(=C\c1cc(O)ccc1)/CCC(=O)[O-])cccc2

InChI:

InChI=1/C18H15NO3S/c20-14-5-3-4-12(11-14)10-13(8-9-17(21)22)18-19-15-6-1-2-7-16(15)23-18/h1-7,10-11,20H,8-9H2,(H,21,22)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9518 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.81686	SlogP: 3.0726	Reactive groups: 0

Topological Properties
Globularity: 0.0513244	Sterimol/B1: 2.68744	Sterimol/B2: 3.20901	Sterimol/B3: 3.63906
Sterimol/B4: 7.49152	Sterimol/L: 16.2777

Surface and Volume Properties
Accessible surface: 550.327	Positive charged surface: 279.844	Negative charged surface: 270.483	Volume: 298.625
Hydrophobic surface: 391.377	Hydrophilic surface: 158.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01722867
ENAMINE-ZINC07141208