MMsINC Database Search


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MMsINC code: MMs00309936

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

s1cc(nc1Nc1nccc(c1)C)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H17N3O2S/c1-11-6-7-18-16(8-11)20-17-19-13(10-23-17)12-4-5-14(21-2)15(9-12)22-3/h4-10H,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6634 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.49955	SlogP: 4.27432	Reactive groups: 0

Topological Properties
Globularity: 0.00543082	Sterimol/B1: 2.43609	Sterimol/B2: 2.51912	Sterimol/B3: 4.69033
Sterimol/B4: 5.66187	Sterimol/L: 19.3775

Surface and Volume Properties
Accessible surface: 585.87	Positive charged surface: 410.213	Negative charged surface: 175.657	Volume: 306.5
Hydrophobic surface: 515.586	Hydrophilic surface: 70.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.