MMsINC Database Search


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MMsINC code: MMs02571740

Type: Neutral
Formula: C₂₀H₁₅N₃O₂S

SMILES:

s1c2ncnc(Nc3cc4OCOc4cc3)c2c(-c2ccccc2)c1C

InChI:

InChI=1/C20H15N3O2S/c1-12-17(13-5-3-2-4-6-13)18-19(21-10-22-20(18)26-12)23-14-7-8-15-16(9-14)25-11-24-15/h2-10H,11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8901 kcal/mol

Physical Properties
Molecular Weight: 361.425 g/mol	logS: -7.17912	SlogP: 5.13902	Reactive groups: 0

Topological Properties
Globularity: 0.0629942	Sterimol/B1: 3.36836	Sterimol/B2: 3.54866	Sterimol/B3: 6.07327
Sterimol/B4: 6.25462	Sterimol/L: 15.8412

Surface and Volume Properties
Accessible surface: 569.47	Positive charged surface: 343.673	Negative charged surface: 221.731	Volume: 328.75
Hydrophobic surface: 448.67	Hydrophilic surface: 120.8

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: 0

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Ions/Tautomers related molecules: no related molecules available.