MMsINC Database Search


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MMsINC code: MMs00920906

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

s1cc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1cc2OCOc2cc1

InChI:

InChI=1/C19H15N3O2S/c1-12-2-5-17-21-18(13-6-7-25-10-13)19(22(17)9-12)20-14-3-4-15-16(8-14)24-11-23-15/h2-10,20H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.259 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -4.56828	SlogP: 4.9715	Reactive groups: 0

Topological Properties
Globularity: 0.131441	Sterimol/B1: 2.03847	Sterimol/B2: 3.32799	Sterimol/B3: 4.49337
Sterimol/B4: 11.1276	Sterimol/L: 14.1921

Surface and Volume Properties
Accessible surface: 583.475	Positive charged surface: 317.651	Negative charged surface: 264.135	Volume: 321.25
Hydrophobic surface: 498.556	Hydrophilic surface: 84.919

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.