MMsINC Database Search


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MMsINC code: MMs02762335

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(\N=C\c2cccc(OC)c2O)cc1

InChI:

InChI=1/C19H17N3O4S/c1-26-17-6-4-5-14(19(17)23)13-21-15-8-10-16(11-9-15)27(24,25)22-18-7-2-3-12-20-18/h2-13,23H,1H3,(H,20,22)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3673 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -3.71301	SlogP: 3.3472	Reactive groups: 0

Topological Properties
Globularity: 0.0866989	Sterimol/B1: 2.50441	Sterimol/B2: 4.4128	Sterimol/B3: 6.13107
Sterimol/B4: 6.22734	Sterimol/L: 17.4912

Surface and Volume Properties
Accessible surface: 630.4	Positive charged surface: 390.96	Negative charged surface: 239.441	Volume: 342.75
Hydrophobic surface: 481.122	Hydrophilic surface: 149.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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.