MMsINC Database Search


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MMsINC code: MMs03084352

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H17N3O2S/c1-13-2-5-18-22-19(14-6-9-26-12-14)20(23(18)11-13)21-15-3-4-16-17(10-15)25-8-7-24-16/h2-6,9-12,21H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.013 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -4.86278	SlogP: 5.014	Reactive groups: 0

Topological Properties
Globularity: 0.116277	Sterimol/B1: 2.05514	Sterimol/B2: 3.37968	Sterimol/B3: 4.44393
Sterimol/B4: 11.8352	Sterimol/L: 14.6815

Surface and Volume Properties
Accessible surface: 610.382	Positive charged surface: 354.747	Negative charged surface: 253.947	Volume: 334
Hydrophobic surface: 560.688	Hydrophilic surface: 49.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.