MMsINC Database Search


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MMsINC code: MMs00734407

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

S(Cc1ccc(OC)cc1)c1ncnc(SCc2ccc(OC)cc2)c1N

InChI:

InChI=1/C20H21N3O2S2/c1-24-16-7-3-14(4-8-16)11-26-19-18(21)20(23-13-22-19)27-12-15-5-9-17(25-2)10-6-15/h3-10,13H,11-12,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.685 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -6.3105	SlogP: 5.1934	Reactive groups: 0

Topological Properties
Globularity: 0.0319488	Sterimol/B1: 2.21949	Sterimol/B2: 3.44293	Sterimol/B3: 4.76158
Sterimol/B4: 6.38136	Sterimol/L: 24.6097

Surface and Volume Properties
Accessible surface: 703.756	Positive charged surface: 495.682	Negative charged surface: 208.074	Volume: 374.75
Hydrophobic surface: 524.849	Hydrophilic surface: 178.907

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.