MMsINC Database Search


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MMsINC code: MMs02029343

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1nccn1-c1cc(ccc1OC)C)cccc2

InChI:

InChI=1/C20H18N4O2S2/c1-13-7-8-16(26-2)15(11-13)24-10-9-21-20(24)27-12-18(25)23-19-22-14-5-3-4-6-17(14)28-19/h3-11H,12H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.587 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -7.13769	SlogP: 4.52982	Reactive groups: 0

Topological Properties
Globularity: 0.0740039	Sterimol/B1: 2.36396	Sterimol/B2: 3.01537	Sterimol/B3: 7.76844
Sterimol/B4: 7.90628	Sterimol/L: 20.0882

Surface and Volume Properties
Accessible surface: 689.961	Positive charged surface: 436.573	Negative charged surface: 253.387	Volume: 370.5
Hydrophobic surface: 552.707	Hydrophilic surface: 137.254

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

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Ions/Tautomers related molecules: no related molecules available.