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MMsINC code: MMs00878617

Type: Ionized
Formula: C₁₉H₂₈ClN₂O₃S+

SMILES:

Clc1ccc(S(=O)(=O)C2(CC2)C(=O)NCCC[NH+]2CCC(CC2)C)cc1

InChI:

InChI=1/C19H27ClN2O3S/c1-15-7-13-22(14-8-15)12-2-11-21-18(23)19(9-10-19)26(24,25)17-5-3-16(20)4-6-17/h3-6,15H,2,7-14H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7486 kcal/mol

Physical Properties
Molecular Weight: 399.963 g/mol	logS: -4.32945	SlogP: 1.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0534062	Sterimol/B1: 3.44813	Sterimol/B2: 4.30514	Sterimol/B3: 5.73093
Sterimol/B4: 6.76115	Sterimol/L: 16.5798

Surface and Volume Properties
Accessible surface: 666.393	Positive charged surface: 418.491	Negative charged surface: 247.902	Volume: 380.125
Hydrophobic surface: 513.08	Hydrophilic surface: 153.313

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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Parent related molecule:

MMs00878616
CHEMDIV-ZINC02467404