MMsINC Database Search


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

MMsINC code: MMs01725797

Type: Ionized
Formula: C₁₈H₂₃N₂O₂S+

SMILES:

S1(=O)(=O)c2c(N(c3c1cccc3)CC(C[NH+](C)C)C)cccc2

InChI:

InChI=1/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8422 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -3.73224	SlogP: 1.7515	Reactive groups: 0

Topological Properties
Globularity: 0.138134	Sterimol/B1: 2.41938	Sterimol/B2: 4.20953	Sterimol/B3: 5.20861
Sterimol/B4: 7.94454	Sterimol/L: 13.6976

Surface and Volume Properties
Accessible surface: 545.281	Positive charged surface: 351.04	Negative charged surface: 194.241	Volume: 325.375
Hydrophobic surface: 421.789	Hydrophilic surface: 123.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01725796
FDA-ZINC02038507