MMsINC Database Search


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MMsINC code: MMs00649350

Type: Ionized
Formula: C₁₉H₁₄NO₄S-

SMILES:

s1c(cc(C(=O)[O-])c1NC(=O)c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C19H15NO4S/c1-24-15-10-6-5-9-13(15)17(21)20-18-14(19(22)23)11-16(25-18)12-7-3-2-4-8-12/h2-11H,1H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1005 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.99529	SlogP: 3.0395	Reactive groups: 0

Topological Properties
Globularity: 0.0324006	Sterimol/B1: 2.28704	Sterimol/B2: 3.16616	Sterimol/B3: 3.50034
Sterimol/B4: 8.85251	Sterimol/L: 17.6727

Surface and Volume Properties
Accessible surface: 596.125	Positive charged surface: 312.737	Negative charged surface: 283.389	Volume: 318
Hydrophobic surface: 474.693	Hydrophilic surface: 121.432

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

search links for this molecule:

Parent related molecule:

MMs00649349
CHEMBRIDGE-ZINC00978496