MMsINC Database Search


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MMsINC code: MMs03316647

Type: Ionized
Formula: C₂₁H₂₀NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccccc1C(C)C

InChI:

InChI=1/C21H21NO3S/c1-13(2)17-6-4-5-7-18(17)25-12-15-8-10-16(11-9-15)20-22-14(3)19(26-20)21(23)24/h4-11,13H,12H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7057 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -6.64552	SlogP: 4.45082	Reactive groups: 0

Topological Properties
Globularity: 0.0723008	Sterimol/B1: 2.44339	Sterimol/B2: 4.33656	Sterimol/B3: 5.1729
Sterimol/B4: 6.18045	Sterimol/L: 19.4203

Surface and Volume Properties
Accessible surface: 655.463	Positive charged surface: 372.04	Negative charged surface: 283.423	Volume: 353.25
Hydrophobic surface: 517.805	Hydrophilic surface: 137.658

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:

MMs03316646
PUBCHEM-ZINC05592517