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MMsINC code: MMs01857825

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂OS

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(cc1)CN(CC)CC)cc(Cl)cc2

InChI:

InChI=1/C20H20Cl2N2OS/c1-3-24(4-2)12-13-5-8-15(9-6-13)23-20(25)19-18(22)16-10-7-14(21)11-17(16)26-19/h5-11H,3-4,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1159 kcal/mol

Physical Properties
Molecular Weight: 407.365 g/mol	logS: -7.00267	SlogP: 6.5686	Reactive groups: 0

Topological Properties
Globularity: 0.0274468	Sterimol/B1: 2.33984	Sterimol/B2: 2.54716	Sterimol/B3: 4.72272
Sterimol/B4: 6.45042	Sterimol/L: 21.1078

Surface and Volume Properties
Accessible surface: 660.205	Positive charged surface: 330.918	Negative charged surface: 324.108	Volume: 367.5
Hydrophobic surface: 580.131	Hydrophilic surface: 80.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01857826
IBS-ZINC02419166