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MMsINC code: MMs02874191

Type: Neutral
Formula: C₁₆H₁₄O₃S

SMILES:

S(C)c1ccc(cc1)-c1ccccc1CC(=O)C(O)=O

InChI:

InChI=1/C16H14O3S/c1-20-13-8-6-11(7-9-13)14-5-3-2-4-12(14)10-15(17)16(18)19/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8486 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -5.19488	SlogP: 3.27167	Reactive groups: 0

Topological Properties
Globularity: 0.137902	Sterimol/B1: 2.95436	Sterimol/B2: 4.34774	Sterimol/B3: 4.68958
Sterimol/B4: 6.88643	Sterimol/L: 14.4268

Surface and Volume Properties
Accessible surface: 506.279	Positive charged surface: 261.205	Negative charged surface: 243.108	Volume: 266.375
Hydrophobic surface: 341.899	Hydrophilic surface: 164.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02874192
PUBCHEM-ZINC02127656