MMsINC Database Search


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MMsINC code: MMs00140780

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

s1cc(nc1Nc1nc(ccc1)C)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H17N3O2S/c1-11-5-4-6-16(18-11)20-17-19-13(10-23-17)12-7-8-14(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)=85.9783 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.33902	SlogP: 4.27432	Reactive groups: 0

Topological Properties
Globularity: 0.00601101	Sterimol/B1: 2.02381	Sterimol/B2: 2.38749	Sterimol/B3: 2.49484
Sterimol/B4: 7.89909	Sterimol/L: 18.4215

Surface and Volume Properties
Accessible surface: 584.04	Positive charged surface: 399.002	Negative charged surface: 185.038	Volume: 309.25
Hydrophobic surface: 513.186	Hydrophilic surface: 70.854

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.