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MMsINC code: MMs01287736

Type: Neutral
Formula: C₁₉H₂₃ClN₃O₃S+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c(cc1)C

InChI:

InChI=1/C19H22ClN3O3S/c1-15-7-8-16(20)13-18(15)21-19(24)14-22-9-11-23(12-10-22)27(25,26)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4951 kcal/mol

Physical Properties
Molecular Weight: 408.93 g/mol	logS: -4.21197	SlogP: 1.17632	Reactive groups: 0

Topological Properties
Globularity: 0.0949398	Sterimol/B1: 3.32732	Sterimol/B2: 3.60064	Sterimol/B3: 4.67649
Sterimol/B4: 7.48374	Sterimol/L: 16.914

Surface and Volume Properties
Accessible surface: 646.147	Positive charged surface: 360.994	Negative charged surface: 285.153	Volume: 372.875
Hydrophobic surface: 533.663	Hydrophilic surface: 112.484

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

MMs01287737
ENAMINE-ZINC02809773