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MMsINC code: MMs03023897

Type: Neutral
Formula: C₁₆H₁₄O₂S

SMILES:

S1Cc2c(cccc2)C(c2c1cccc2)CC(O)=O

InChI:

InChI=1/C16H14O2S/c17-16(18)9-14-12-6-2-1-5-11(12)10-19-15-8-4-3-7-13(14)15/h1-8,14H,9-10H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.378 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -4.08393	SlogP: 4.1653	Reactive groups: 0

Topological Properties
Globularity: 0.166038	Sterimol/B1: 2.98814	Sterimol/B2: 4.10064	Sterimol/B3: 4.76758
Sterimol/B4: 5.15025	Sterimol/L: 13.0275

Surface and Volume Properties
Accessible surface: 449.589	Positive charged surface: 251.276	Negative charged surface: 198.313	Volume: 250.625
Hydrophobic surface: 337.627	Hydrophilic surface: 111.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03023898
PUBCHEM-ZINC03619840