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MMsINC code: MMs02039788

Type: Ionized
Formula: C₂₁H₂₃ClN₃O₂S+

SMILES:

Clc1cc2c(ncc(S(=O)(=O)c3ccc(cc3)C)c2N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C21H22ClN3O2S/c1-15-3-6-17(7-4-15)28(26,27)20-14-23-19-8-5-16(22)13-18(19)21(20)25-11-9-24(2)10-12-25/h3-8,13-14H,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.098 kcal/mol

Physical Properties
Molecular Weight: 416.953 g/mol	logS: -5.09593	SlogP: 2.36412	Reactive groups: 0

Topological Properties
Globularity: 0.222043	Sterimol/B1: 2.53364	Sterimol/B2: 2.945	Sterimol/B3: 6.62981
Sterimol/B4: 8.53805	Sterimol/L: 14.9148

Surface and Volume Properties
Accessible surface: 620.07	Positive charged surface: 383.456	Negative charged surface: 232.579	Volume: 385.5
Hydrophobic surface: 499.32	Hydrophilic surface: 120.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02039787
IFLAB-ZINC04315830