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MMsINC code: MMs01382053

Type: Neutral
Formula: C₁₉H₂₃ClN₃O₃S+

SMILES:

Clc1ccccc1CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

InChI=1/C19H22ClN3O3S/c20-18-9-5-4-6-16(18)14-21-19(24)15-22-10-12-23(13-11-22)27(25,26)17-7-2-1-3-8-17/h1-9H,10-15H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2274 kcal/mol

Physical Properties
Molecular Weight: 408.93 g/mol	logS: -3.99554	SlogP: 0.812	Reactive groups: 0

Topological Properties
Globularity: 0.100567	Sterimol/B1: 2.4814	Sterimol/B2: 3.91219	Sterimol/B3: 4.36377
Sterimol/B4: 8.097	Sterimol/L: 17.4432

Surface and Volume Properties
Accessible surface: 649.613	Positive charged surface: 375.8	Negative charged surface: 273.813	Volume: 374.625
Hydrophobic surface: 521.228	Hydrophilic surface: 128.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01382054
ENAMINE-ZINC03339231