MMsINC Database Search


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MMsINC code: MMs01954840

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

S(Cc1cc(OC)ccc1)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N4OS/c1-14-6-8-16(9-7-14)24-19-18(11-23-24)20(22-13-21-19)26-12-15-4-3-5-17(10-15)25-2/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6414 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -6.67769	SlogP: 4.69122	Reactive groups: 0

Topological Properties
Globularity: 0.0350708	Sterimol/B1: 3.90683	Sterimol/B2: 4.32939	Sterimol/B3: 4.38962
Sterimol/B4: 4.3897	Sterimol/L: 21.1922

Surface and Volume Properties
Accessible surface: 649.902	Positive charged surface: 424.832	Negative charged surface: 218.819	Volume: 345
Hydrophobic surface: 544.702	Hydrophilic surface: 105.2

Pharmacophoric Properties
Hydrogen bond donors: 0	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.