MMsINC Database Search


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MMsINC code: MMs03316693

Type: Ionized
Formula: C₁₉H₁₆NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1cc(ccc1)C

InChI:

InChI=1/C19H17NO3S/c1-12-4-3-5-16(10-12)23-11-14-6-8-15(9-7-14)18-20-13(2)17(24-18)19(21)22/h3-10H,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8762 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.92853	SlogP: 3.63584	Reactive groups: 0

Topological Properties
Globularity: 0.0546524	Sterimol/B1: 2.3229	Sterimol/B2: 4.17978	Sterimol/B3: 4.36
Sterimol/B4: 6.2283	Sterimol/L: 19.4927

Surface and Volume Properties
Accessible surface: 610.618	Positive charged surface: 325.48	Negative charged surface: 285.138	Volume: 319.75
Hydrophobic surface: 504.815	Hydrophilic surface: 105.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03316692
PUBCHEM-ZINC05592542