MMsINC Database Search


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MMsINC code: MMs03941608

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

S(c1ccc(NC(=O)C)cc1)c1ncnc(NCc2ccc(OC)cc2)c1

InChI:

InChI=1/C20H20N4O2S/c1-14(25)24-16-5-9-18(10-6-16)27-20-11-19(22-13-23-20)21-12-15-3-7-17(26-2)8-4-15/h3-11,13H,12H2,1-2H3,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.218 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -5.57971	SlogP: 4.4733	Reactive groups: 0

Topological Properties
Globularity: 0.0238339	Sterimol/B1: 2.98838	Sterimol/B2: 3.72111	Sterimol/B3: 4.42595
Sterimol/B4: 4.66677	Sterimol/L: 23.8607

Surface and Volume Properties
Accessible surface: 677.147	Positive charged surface: 444.772	Negative charged surface: 232.374	Volume: 359.5
Hydrophobic surface: 492.315	Hydrophilic surface: 184.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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.