MMsINC Database Search


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MMsINC code: MMs00072948

Type: Neutral
Formula: C₁₅H₁₁N₃O₂S

SMILES:

s1cc(nc1Nc1cc(ccc1)C(O)=O)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0878 kcal/mol

Physical Properties
Molecular Weight: 297.338 g/mol	logS: -3.58301	SlogP: 3.6469	Reactive groups: 0

Topological Properties
Globularity: 0.019168	Sterimol/B1: 2.50821	Sterimol/B2: 2.8074	Sterimol/B3: 3.19472
Sterimol/B4: 6.1865	Sterimol/L: 16.4651

Surface and Volume Properties
Accessible surface: 511.886	Positive charged surface: 302.391	Negative charged surface: 209.495	Volume: 264.875
Hydrophobic surface: 359.954	Hydrophilic surface: 151.932

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

MMs00072949
ASINEX-ZINC00088590