MMsINC Database Search


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MMsINC code: MMs01652767

Type: Neutral
Formula: C₂₀H₂₂ClN₃S₂

SMILES:

Clc1ccc(cc1)CSc1nnc(n1C1CCCCC1)Cc1sccc1

InChI:

InChI=1/C20H22ClN3S2/c21-16-10-8-15(9-11-16)14-26-20-23-22-19(13-18-7-4-12-25-18)24(20)17-5-2-1-3-6-17/h4,7-12,17H,1-3,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2009 kcal/mol

Physical Properties
Molecular Weight: 404.002 g/mol	logS: -6.91528	SlogP: 6.74317	Reactive groups: 0

Topological Properties
Globularity: 0.137372	Sterimol/B1: 2.58765	Sterimol/B2: 3.99712	Sterimol/B3: 5.57743
Sterimol/B4: 7.55179	Sterimol/L: 17.8374

Surface and Volume Properties
Accessible surface: 656.841	Positive charged surface: 341.128	Negative charged surface: 315.713	Volume: 376.125
Hydrophobic surface: 590.777	Hydrophilic surface: 66.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.