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MMsINC code: MMs02024156

Type: Neutral
Formula: C₂₀H₁₈N₆O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1ncnc2n(nnc12)Cc1ccccc1

InChI:

InChI=1/C20H18N6O2S/c1-28-16-10-6-5-9-15(16)23-17(27)12-29-20-18-19(21-13-22-20)26(25-24-18)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.906 kcal/mol

Physical Properties
Molecular Weight: 406.47 g/mol	logS: -5.8654	SlogP: 3.2754	Reactive groups: 0

Topological Properties
Globularity: 0.0363801	Sterimol/B1: 2.56251	Sterimol/B2: 4.0869	Sterimol/B3: 4.26238
Sterimol/B4: 7.34934	Sterimol/L: 20.1541

Surface and Volume Properties
Accessible surface: 690.901	Positive charged surface: 435.384	Negative charged surface: 255.517	Volume: 368.5
Hydrophobic surface: 503.386	Hydrophilic surface: 187.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.