MMsINC Database Search


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

MMsINC code: MMs00382316

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(CC(=O)NCC=C)c1nnc(n1-c1ccccc1OCC)-c1ccoc1C

InChI:

InChI=1/C20H22N4O3S/c1-4-11-21-18(25)13-28-20-23-22-19(15-10-12-27-14(15)3)24(20)16-8-6-7-9-17(16)26-5-2/h4,6-10,12H,1,5,11,13H2,2-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5807 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -6.96848	SlogP: 3.62872	Reactive groups: 0

Topological Properties
Globularity: 0.145293	Sterimol/B1: 2.10972	Sterimol/B2: 2.93032	Sterimol/B3: 8.80739
Sterimol/B4: 8.87454	Sterimol/L: 18.9426

Surface and Volume Properties
Accessible surface: 694.271	Positive charged surface: 409.098	Negative charged surface: 285.173	Volume: 378.875
Hydrophobic surface: 494.108	Hydrophilic surface: 200.163

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.