MMsINC Database Search


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

MMsINC code: MMs00247127

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1cccc(NC(=O)CSc2nnc(n2CCC)-c2ncccc2)c1C

InChI:

InChI=1/C19H20ClN5OS/c1-3-11-25-18(16-8-4-5-10-21-16)23-24-19(25)27-12-17(26)22-15-9-6-7-14(20)13(15)2/h4-10H,3,11-12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3911 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -6.31702	SlogP: 4.70912	Reactive groups: 0

Topological Properties
Globularity: 0.0241724	Sterimol/B1: 2.09011	Sterimol/B2: 2.48919	Sterimol/B3: 4.10036
Sterimol/B4: 8.32138	Sterimol/L: 21.0842

Surface and Volume Properties
Accessible surface: 669.154	Positive charged surface: 379.428	Negative charged surface: 289.726	Volume: 365.875
Hydrophobic surface: 541.878	Hydrophilic surface: 127.276

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.