MMsINC Database Search


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MMsINC code: MMs01664687

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₂S

SMILES:

Clc1ccccc1CN(C)c1ncc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C17H22ClN3O2S/c1-4-21(5-2)24(22,23)15-10-11-17(19-12-15)20(3)13-14-8-6-7-9-16(14)18/h6-12H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1408 kcal/mol

Physical Properties
Molecular Weight: 367.901 g/mol	logS: -3.43558	SlogP: 3.6683	Reactive groups: 0

Topological Properties
Globularity: 0.108897	Sterimol/B1: 2.75561	Sterimol/B2: 3.80596	Sterimol/B3: 4.55707
Sterimol/B4: 7.57301	Sterimol/L: 15.4422

Surface and Volume Properties
Accessible surface: 591.226	Positive charged surface: 361.07	Negative charged surface: 230.156	Volume: 343.25
Hydrophobic surface: 490.399	Hydrophilic surface: 100.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.