MMsINC Database Search


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MMsINC code: MMs01767897

Type: Neutral
Formula: C₁₅H₁₁N₃O₂S

SMILES:

S\1\C(=C\c2cccnc2)\C(=O)N/C/1=N\c1cc(O)ccc1

InChI:

InChI=1/C15H11N3O2S/c19-12-5-1-4-11(8-12)17-15-18-14(20)13(21-15)7-10-3-2-6-16-9-10/h1-9,19H,(H,17,18,20)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5132 kcal/mol

Physical Properties
Molecular Weight: 297.338 g/mol	logS: -3.3892	SlogP: 2.6788	Reactive groups: 0

Topological Properties
Globularity: 0.0139017	Sterimol/B1: 2.29137	Sterimol/B2: 3.33661	Sterimol/B3: 3.38966
Sterimol/B4: 5.4968	Sterimol/L: 16.5131

Surface and Volume Properties
Accessible surface: 515.254	Positive charged surface: 294.902	Negative charged surface: 220.352	Volume: 262.875
Hydrophobic surface: 338.435	Hydrophilic surface: 176.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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.