MMsINC Database Search


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MMsINC code: MMs01983782

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

s1cc(nc1C)-c1cnc(nc1-c1ccc(OC)c(OC)c1O)C

InChI:

InChI=1/C17H17N3O3S/c1-9-18-7-12(13-8-24-10(2)20-13)15(19-9)11-5-6-14(22-3)17(23-4)16(11)21/h5-8,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.514 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.67112	SlogP: 3.60674	Reactive groups: 0

Topological Properties
Globularity: 0.208022	Sterimol/B1: 2.24856	Sterimol/B2: 3.17614	Sterimol/B3: 5.29385
Sterimol/B4: 9.08961	Sterimol/L: 14.1626

Surface and Volume Properties
Accessible surface: 561.687	Positive charged surface: 385.898	Negative charged surface: 174.291	Volume: 313.75
Hydrophobic surface: 485.276	Hydrophilic surface: 76.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.