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MMsINC code: MMs02131450

Type: Neutral
Formula: C₁₆H₁₂N₂O₂S

SMILES:

S(C)c1cc2nc(cc(c2cc1)C(O)=O)-c1cccnc1

InChI:

InChI=1/C16H12N2O2S/c1-21-11-4-5-12-13(16(19)20)8-14(18-15(12)7-11)10-3-2-6-17-9-10/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6086 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -4.10126	SlogP: 3.7169	Reactive groups: 0

Topological Properties
Globularity: 0.00367282	Sterimol/B1: 2.37241	Sterimol/B2: 2.37756	Sterimol/B3: 3.137
Sterimol/B4: 7.91664	Sterimol/L: 16.264

Surface and Volume Properties
Accessible surface: 507.835	Positive charged surface: 284.011	Negative charged surface: 213.284	Volume: 271.375
Hydrophobic surface: 339.801	Hydrophilic surface: 168.034

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

MMs02131451
MAYBRIDGE-ZINC00099092