MMsINC Database Search


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MMsINC code: MMs02792228

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

SCCc1ccccc1-c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C16H16O2S/c17-16(18)11-12-5-7-14(8-6-12)15-4-2-1-3-13(15)9-10-19/h1-8,19H,9-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9071 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.86562	SlogP: 3.45294	Reactive groups: 1

Topological Properties
Globularity: 0.0983333	Sterimol/B1: 3.35013	Sterimol/B2: 3.45164	Sterimol/B3: 3.77602
Sterimol/B4: 7.731	Sterimol/L: 14.7653

Surface and Volume Properties
Accessible surface: 506.382	Positive charged surface: 294.334	Negative charged surface: 209.524	Volume: 265.875
Hydrophobic surface: 359.644	Hydrophilic surface: 146.738

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

MMs02792229
PUBCHEM-ZINC01259074