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MMsINC code: MMs00369004

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1

InChI:

InChI=1/C17H18Cl2N2O2S/c18-15-7-6-14(17(19)12-15)13-20-8-10-21(11-9-20)24(22,23)16-4-2-1-3-5-16/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.053 kcal/mol

Physical Properties
Molecular Weight: 385.315 g/mol	logS: -4.58165	SlogP: 3.7663	Reactive groups: 0

Topological Properties
Globularity: 0.111264	Sterimol/B1: 3.6637	Sterimol/B2: 4.00545	Sterimol/B3: 5.25377
Sterimol/B4: 5.85348	Sterimol/L: 16.592

Surface and Volume Properties
Accessible surface: 590.326	Positive charged surface: 292.558	Negative charged surface: 297.768	Volume: 333.125
Hydrophobic surface: 529.876	Hydrophilic surface: 60.45

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

MMs00369005
ASINEX-ZINC04745502