MMsINC Database Search


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

MMsINC code: MMs02388913

Type: Ionized
Formula: C₂₃H₂₅N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1ccccc1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H26N2O3S/c1-24(2)19-13-9-17(10-14-19)23(18-11-15-20(16-12-18)25(3)4)21-7-5-6-8-22(21)29(26,27)28/h5-16,23H,1-4H3,(H,26,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.045 kcal/mol

Physical Properties
Molecular Weight: 409.53 g/mol	logS: -4.80668	SlogP: 3.9029	Reactive groups: 0

Topological Properties
Globularity: 0.15443	Sterimol/B1: 2.53309	Sterimol/B2: 3.76284	Sterimol/B3: 5.67173
Sterimol/B4: 10.3954	Sterimol/L: 16.4435

Surface and Volume Properties
Accessible surface: 680.742	Positive charged surface: 453.231	Negative charged surface: 227.511	Volume: 398
Hydrophobic surface: 588.81	Hydrophilic surface: 91.932

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:

MMs02388912
NCID-ZINC04520956