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MMsINC code: MMs01227352

Type: Neutral
Formula: C₁₈H₁₇NO₄S

SMILES:

S(=O)(=O)(N(CC=C)c1ccc(cc1)C(O)=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H17NO4S/c1-2-13-19(17-10-8-16(9-11-17)18(20)21)24(22,23)14-12-15-6-4-3-5-7-15/h2-12,14H,1,13H2,(H,20,21)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5315 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -3.80454	SlogP: 3.3779	Reactive groups: 0

Topological Properties
Globularity: 0.116364	Sterimol/B1: 2.19991	Sterimol/B2: 2.424	Sterimol/B3: 5.7272
Sterimol/B4: 9.9351	Sterimol/L: 15.2173

Surface and Volume Properties
Accessible surface: 578.308	Positive charged surface: 291.918	Negative charged surface: 286.39	Volume: 315.75
Hydrophobic surface: 381.091	Hydrophilic surface: 197.217

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01227353
ENAMINE-ZINC00239406