MMsINC Database Search


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MMsINC code: MMs01177687

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃S

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)c2sccc2)CCC)c1C

InChI:

InChI=1/C20H22ClN3O3S/c1-3-9-22(20(27)17-8-5-10-28-17)11-18(25)23-12-19(26)24(13-23)16-7-4-6-15(21)14(16)2/h4-8,10H,3,9,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.338 kcal/mol

Physical Properties
Molecular Weight: 419.933 g/mol	logS: -4.46679	SlogP: 3.39502	Reactive groups: 0

Topological Properties
Globularity: 0.0531546	Sterimol/B1: 2.36084	Sterimol/B2: 3.27162	Sterimol/B3: 4.38636
Sterimol/B4: 9.75699	Sterimol/L: 17.547

Surface and Volume Properties
Accessible surface: 650.353	Positive charged surface: 357.827	Negative charged surface: 292.526	Volume: 376.25
Hydrophobic surface: 526.562	Hydrophilic surface: 123.791

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: no related molecules available.