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MMsINC code: MMs03380591

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

S=C=Nc1ccccc1-c1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C16H13NO2S/c18-16(19)9-8-12-4-3-5-13(10-12)14-6-1-2-7-15(14)17-11-20/h1-7,10H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7879 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -4.90764	SlogP: 4.10507	Reactive groups: 1

Topological Properties
Globularity: 0.12745	Sterimol/B1: 2.42628	Sterimol/B2: 2.51065	Sterimol/B3: 6.01185
Sterimol/B4: 7.148	Sterimol/L: 14.6964

Surface and Volume Properties
Accessible surface: 520.658	Positive charged surface: 259.969	Negative charged surface: 256.263	Volume: 268.75
Hydrophobic surface: 321.201	Hydrophilic surface: 199.457

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

MMs03380592
PUBCHEM-ZINC05768063