MMsINC Database Search


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MMsINC code: MMs02112194

Type: Neutral
Formula: C₂₀H₁₉ClN₄OS

SMILES:

Clc1ccc(S(=O)Cc2nc(nc(N3CCCC3)c2)-c2ncccc2)cc1

InChI:

InChI=1/C20H19ClN4OS/c21-15-6-8-17(9-7-15)27(26)14-16-13-19(25-11-3-4-12-25)24-20(23-16)18-5-1-2-10-22-18/h1-2,5-10,13H,3-4,11-12,14H2/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.027 kcal/mol

Physical Properties
Molecular Weight: 398.918 g/mol	logS: -5.42039	SlogP: 4.3664	Reactive groups: 0

Topological Properties
Globularity: 0.0276493	Sterimol/B1: 2.51935	Sterimol/B2: 2.61998	Sterimol/B3: 3.70378
Sterimol/B4: 10.9752	Sterimol/L: 17.9753

Surface and Volume Properties
Accessible surface: 665.398	Positive charged surface: 417.57	Negative charged surface: 247.828	Volume: 363
Hydrophobic surface: 573.243	Hydrophilic surface: 92.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.