MMsINC Database Search


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

MMsINC code: MMs00671502

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CC(C)C)-c2ccncc2)c(cc1)C

InChI:

InChI=1/C20H22ClN5OS/c1-13(2)11-26-19(15-6-8-22-9-7-15)24-25-20(26)28-12-18(27)23-17-10-16(21)5-4-14(17)3/h4-10,13H,11-12H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7359 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -6.54999	SlogP: 4.95512	Reactive groups: 0

Topological Properties
Globularity: 0.0290766	Sterimol/B1: 2.10268	Sterimol/B2: 3.00281	Sterimol/B3: 3.82976
Sterimol/B4: 8.01988	Sterimol/L: 19.4278

Surface and Volume Properties
Accessible surface: 679.631	Positive charged surface: 400.728	Negative charged surface: 278.904	Volume: 383.25
Hydrophobic surface: 537.119	Hydrophilic surface: 142.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.