MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03316627

Type: Ionized
Formula: C₂₀H₁₈NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1cc(cc(c1)C)C

InChI:

InChI=1/C20H19NO3S/c1-12-8-13(2)10-17(9-12)24-11-15-4-6-16(7-5-15)19-21-14(3)18(25-19)20(22)23/h4-10H,11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1668 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -6.40245	SlogP: 3.94426	Reactive groups: 0

Topological Properties
Globularity: 0.0496511	Sterimol/B1: 2.38136	Sterimol/B2: 3.71756	Sterimol/B3: 4.84998
Sterimol/B4: 7.2151	Sterimol/L: 19.7617

Surface and Volume Properties
Accessible surface: 634.133	Positive charged surface: 350.16	Negative charged surface: 283.974	Volume: 336
Hydrophobic surface: 529.047	Hydrophilic surface: 105.086

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:

MMs03316626
PUBCHEM-ZINC05592507