MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00313563

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1cc(NCc2nnc(SCC(=O)N)n2CCc2ccccc2)ccc1

InChI:

InChI=1/C19H20ClN5OS/c20-15-7-4-8-16(11-15)22-12-18-23-24-19(27-13-17(21)26)25(18)10-9-14-5-2-1-3-6-14/h1-8,11,22H,9-10,12-13H2,(H2,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5297 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -5.73893	SlogP: 3.89647	Reactive groups: 0

Topological Properties
Globularity: 0.0662493	Sterimol/B1: 2.47438	Sterimol/B2: 3.33528	Sterimol/B3: 4.64638
Sterimol/B4: 10.1985	Sterimol/L: 18.2658

Surface and Volume Properties
Accessible surface: 686.904	Positive charged surface: 353.905	Negative charged surface: 332.999	Volume: 367.875
Hydrophobic surface: 489.812	Hydrophilic surface: 197.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.