MMsINC Database Search


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MMsINC code: MMs00091435

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

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

InChI:

InChI=1/C15H13N3O2S/c1-9-4-5-16-14(6-9)18-15-17-11(8-21-15)10-2-3-12(19)13(20)7-10/h2-8,19-20H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5377 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.67489	SlogP: 3.66832	Reactive groups: 0

Topological Properties
Globularity: 0.00378346	Sterimol/B1: 2.33437	Sterimol/B2: 2.52679	Sterimol/B3: 3.12698
Sterimol/B4: 5.5808	Sterimol/L: 17.7336

Surface and Volume Properties
Accessible surface: 527.897	Positive charged surface: 320.183	Negative charged surface: 207.714	Volume: 270.25
Hydrophobic surface: 378.052	Hydrophilic surface: 149.845

Pharmacophoric Properties
Hydrogen bond donors: 3	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.