MMsINC Database Search


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

MMsINC code: MMs02029456

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1nccn1Cc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C20H18N4O2S2/c1-26-15-8-6-14(7-9-15)12-24-11-10-21-20(24)27-13-18(25)23-19-22-16-4-2-3-5-17(16)28-19/h2-11H,12-13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0486 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -6.60781	SlogP: 4.5469	Reactive groups: 0

Topological Properties
Globularity: 0.0370995	Sterimol/B1: 2.10456	Sterimol/B2: 2.36038	Sterimol/B3: 4.81339
Sterimol/B4: 10.6529	Sterimol/L: 19.5314

Surface and Volume Properties
Accessible surface: 684.407	Positive charged surface: 440.23	Negative charged surface: 244.177	Volume: 370.25
Hydrophobic surface: 534.355	Hydrophilic surface: 150.052

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.