MMsINC Database Search


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MMsINC code: MMs03377546

Type: Neutral
Formula: C₁₅H₁₁NO₂S

SMILES:

S=C=Nc1cc(ccc1)-c1ccccc1CC(O)=O

InChI:

InChI=1/C15H11NO2S/c17-15(18)9-12-4-1-2-7-14(12)11-5-3-6-13(8-11)16-10-19/h1-8H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8296 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -5.02572	SlogP: 3.71497	Reactive groups: 1

Topological Properties
Globularity: 0.159861	Sterimol/B1: 3.56654	Sterimol/B2: 3.62634	Sterimol/B3: 4.08315
Sterimol/B4: 6.38315	Sterimol/L: 14.9363

Surface and Volume Properties
Accessible surface: 485.176	Positive charged surface: 236.162	Negative charged surface: 247.623	Volume: 249.75
Hydrophobic surface: 282.356	Hydrophilic surface: 202.82

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

MMs03377547
PUBCHEM-ZINC05764127