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MMsINC code: MMs02792470

Type: Neutral
Formula: C₁₅H₁₁NO₂S

SMILES:

S=C=Nc1cc(ccc1)-c1ccc(cc1)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4516 kcal/mol

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

Topological Properties
Globularity: 0.0292723	Sterimol/B1: 2.46467	Sterimol/B2: 2.85902	Sterimol/B3: 3.30447
Sterimol/B4: 5.5528	Sterimol/L: 17.525

Surface and Volume Properties
Accessible surface: 491.641	Positive charged surface: 226.511	Negative charged surface: 254.059	Volume: 250.5
Hydrophobic surface: 283.965	Hydrophilic surface: 207.676

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

MMs02792471
PUBCHEM-ZINC01259816