MMsINC Database Search


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MMsINC code: MMs03316649

Type: Ionized
Formula: C₂₁H₂₀NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1c(C)c(ccc1C)C

InChI:

InChI=1/C21H21NO3S/c1-12-5-6-13(2)18(14(12)3)25-11-16-7-9-17(10-8-16)20-22-15(4)19(26-20)21(23)24/h5-10H,11H2,1-4H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9945 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -6.24947	SlogP: 4.25268	Reactive groups: 0

Topological Properties
Globularity: 0.0170374	Sterimol/B1: 2.5669	Sterimol/B2: 2.87645	Sterimol/B3: 3.02316
Sterimol/B4: 6.97886	Sterimol/L: 19.8449

Surface and Volume Properties
Accessible surface: 627.969	Positive charged surface: 339.017	Negative charged surface: 288.952	Volume: 355
Hydrophobic surface: 520.62	Hydrophilic surface: 107.349

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

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Parent related molecule:

MMs03316648
PUBCHEM-ZINC05592518