MMsINC Database Search


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

MMsINC code: MMs02240026

Type: Ionized
Formula: C₁₉H₂₃N₂O₂S+

SMILES:

S(=O)(=O)(N1C2CC([NH+](C2)Cc2ccccc2)C1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2S/c1-15-7-9-19(10-8-15)24(22,23)21-14-17-11-18(21)13-20(17)12-16-5-3-2-4-6-16/h2-10,17-18H,11-14H2,1H3/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4446 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -3.91321	SlogP: 1.49172	Reactive groups: 0

Topological Properties
Globularity: 0.219326	Sterimol/B1: 2.56216	Sterimol/B2: 3.50163	Sterimol/B3: 3.96325
Sterimol/B4: 9.31819	Sterimol/L: 12.9005

Surface and Volume Properties
Accessible surface: 544.504	Positive charged surface: 341.525	Negative charged surface: 202.978	Volume: 333.375
Hydrophobic surface: 464.832	Hydrophilic surface: 79.672

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

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:

MMs02240025
NCID-ZINC01583122