MMsINC Database Search


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MMsINC code: MMs03316631

Type: Ionized
Formula: C₂₀H₁₈NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1cccc(C)c1C

InChI:

InChI=1/C20H19NO3S/c1-12-5-4-6-17(13(12)2)24-11-15-7-9-16(10-8-15)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)=72.7797 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -6.089	SlogP: 3.94426	Reactive groups: 0

Topological Properties
Globularity: 0.0546578	Sterimol/B1: 2.29815	Sterimol/B2: 4.11616	Sterimol/B3: 4.51851
Sterimol/B4: 6.18945	Sterimol/L: 19.5063

Surface and Volume Properties
Accessible surface: 626.896	Positive charged surface: 344.748	Negative charged surface: 282.148	Volume: 335.875
Hydrophobic surface: 524.156	Hydrophilic surface: 102.74

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:

MMs03316630
PUBCHEM-ZINC05592509