MMsINC Database Search


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MMsINC code: MMs03370901

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

SCc1cc(ccc1)-c1ccccc1CC(O)=O

InChI:

InChI=1/C15H14O2S/c16-15(17)9-13-5-1-2-7-14(13)12-6-3-4-11(8-12)10-18/h1-8,18H,9-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8648 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.80415	SlogP: 3.67687	Reactive groups: 1

Topological Properties
Globularity: 0.180419	Sterimol/B1: 3.42188	Sterimol/B2: 3.82522	Sterimol/B3: 4.16924
Sterimol/B4: 6.8285	Sterimol/L: 12.9327

Surface and Volume Properties
Accessible surface: 479.352	Positive charged surface: 274.479	Negative charged surface: 203.482	Volume: 250.25
Hydrophobic surface: 335.799	Hydrophilic surface: 143.553

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

MMs03370902
PUBCHEM-ZINC05751562