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MMsINC code: MMs02232898

Type: Neutral
Formula: C₂₀H₃₁Cl₂NOS

SMILES:

Clc1cc(ccc1Cl)C(SCC)CC(=O)C(CCCCC)CN(C)C

InChI:

InChI=1/C20H31Cl2NOS/c1-5-7-8-9-16(14-23(3)4)19(24)13-20(25-6-2)15-10-11-17(21)18(22)12-15/h10-12,16,20H,5-9,13-14H2,1-4H3/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6083 kcal/mol

Physical Properties
Molecular Weight: 404.446 g/mol	logS: -6.40184	SlogP: 6.6004	Reactive groups: 1

Topological Properties
Globularity: 0.201897	Sterimol/B1: 4.12735	Sterimol/B2: 5.91689	Sterimol/B3: 6.31235
Sterimol/B4: 7.81008	Sterimol/L: 16.8587

Surface and Volume Properties
Accessible surface: 683.654	Positive charged surface: 447.287	Negative charged surface: 236.368	Volume: 401.75
Hydrophobic surface: 600.453	Hydrophilic surface: 83.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02232899
NCID-ZINC01573428