MMsINC Database Search


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MMsINC code: MMs02824900

Type: Ionized
Formula: C₂₀H₁₈NO₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C20H19NO3S/c22-25(23,24)20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2787 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.96968	SlogP: 4.3303	Reactive groups: 0

Topological Properties
Globularity: 0.115063	Sterimol/B1: 2.59424	Sterimol/B2: 3.5659	Sterimol/B3: 3.59855
Sterimol/B4: 9.68728	Sterimol/L: 14.7658

Surface and Volume Properties
Accessible surface: 582.633	Positive charged surface: 285.712	Negative charged surface: 296.921	Volume: 334.25
Hydrophobic surface: 460.741	Hydrophilic surface: 121.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02824899
PUBCHEM-ZINC01848527