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MMsINC code: MMs01389553

Type: Ionized
Formula: C₂₂H₂₅N₂O₂S+

SMILES:

S(=O)(=O)(NC1CC[NH+](CC1)Cc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H24N2O2S/c25-27(26,22-11-10-19-8-4-5-9-20(19)16-22)23-21-12-14-24(15-13-21)17-18-6-2-1-3-7-18/h1-11,16,21,23H,12-15,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7691 kcal/mol

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -5.29452	SlogP: 2.632	Reactive groups: 0

Topological Properties
Globularity: 0.140262	Sterimol/B1: 3.13313	Sterimol/B2: 3.41976	Sterimol/B3: 5.37123
Sterimol/B4: 8.13548	Sterimol/L: 14.739

Surface and Volume Properties
Accessible surface: 646.614	Positive charged surface: 384.381	Negative charged surface: 254.786	Volume: 372.25
Hydrophobic surface: 546.314	Hydrophilic surface: 100.3

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

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Parent related molecule:

MMs01389552
ENAMINE-ZINC03350963