MMsINC Database Search


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MMsINC code: MMs00700867

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂OS

SMILES:

Clc1c2c(sc1C(=O)Nc1cc(Cl)c(N3CCCCC3)cc1)cccc2

InChI:

InChI=1/C20H18Cl2N2OS/c21-15-12-13(8-9-16(15)24-10-4-1-5-11-24)23-20(25)19-18(22)14-6-2-3-7-17(14)26-19/h2-3,6-9,12H,1,4-5,10-11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.188 kcal/mol

Physical Properties
Molecular Weight: 405.349 g/mol	logS: -7.15836	SlogP: 6.4507	Reactive groups: 0

Topological Properties
Globularity: 0.0263468	Sterimol/B1: 3.40629	Sterimol/B2: 3.56989	Sterimol/B3: 3.74789
Sterimol/B4: 5.94696	Sterimol/L: 20.2001

Surface and Volume Properties
Accessible surface: 633.359	Positive charged surface: 326.886	Negative charged surface: 300.492	Volume: 357.125
Hydrophobic surface: 589.677	Hydrophilic surface: 43.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.