MMsINC Database Search


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MMsINC code: MMs01950132

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C20H16N4O2S/c25-18(13-27-20-23-17-7-4-12-21-19(17)24-20)22-14-8-10-16(11-9-14)26-15-5-2-1-3-6-15/h1-12H,13H2,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.99 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -7.18578	SlogP: 4.481	Reactive groups: 0

Topological Properties
Globularity: 0.0297186	Sterimol/B1: 2.75928	Sterimol/B2: 2.91931	Sterimol/B3: 4.76956
Sterimol/B4: 4.97528	Sterimol/L: 22.8527

Surface and Volume Properties
Accessible surface: 647.138	Positive charged surface: 380.738	Negative charged surface: 266.4	Volume: 341.875
Hydrophobic surface: 493.799	Hydrophilic surface: 153.339

Pharmacophoric Properties
Hydrogen bond donors: 3	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.