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MMsINC code: MMs02137526

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(c1cc(OC)ccc1OC)c1ncccc1C(O)=O

InChI:

InChI=1/C14H13NO4S/c1-18-9-5-6-11(19-2)12(8-9)20-13-10(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0587 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.35342	SlogP: 2.9482	Reactive groups: 0

Topological Properties
Globularity: 0.164461	Sterimol/B1: 2.38498	Sterimol/B2: 4.42967	Sterimol/B3: 4.46666
Sterimol/B4: 7.31325	Sterimol/L: 14.2445

Surface and Volume Properties
Accessible surface: 508.466	Positive charged surface: 363.594	Negative charged surface: 144.872	Volume: 259.125
Hydrophobic surface: 379.925	Hydrophilic surface: 128.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02137527
MAYBRIDGE-ZINC00131943