MMsINC Database Search


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MMsINC code: MMs02592058

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cc(c2c1ncnc2Nc1cc(OC)c(OC)cc1)-c1ccccc1

InChI:

InChI=1/C20H17N3O2S/c1-24-16-9-8-14(10-17(16)25-2)23-19-18-15(13-6-4-3-5-7-13)11-26-20(18)22-12-21-19/h3-12H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.626 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -7.01139	SlogP: 5.1191	Reactive groups: 0

Topological Properties
Globularity: 0.0844297	Sterimol/B1: 3.35066	Sterimol/B2: 4.29146	Sterimol/B3: 5.38484
Sterimol/B4: 6.47707	Sterimol/L: 15.422

Surface and Volume Properties
Accessible surface: 594.919	Positive charged surface: 390.282	Negative charged surface: 199.817	Volume: 335.875
Hydrophobic surface: 509.608	Hydrophilic surface: 85.311

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.