MMsINC Database Search


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MMsINC code: MMs03370857

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

SCCc1cc(ccc1)-c1cc(ccc1)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4078 kcal/mol

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

Topological Properties
Globularity: 0.0627749	Sterimol/B1: 2.16712	Sterimol/B2: 2.56444	Sterimol/B3: 4.11617
Sterimol/B4: 7.56863	Sterimol/L: 16.3351

Surface and Volume Properties
Accessible surface: 526.966	Positive charged surface: 287.538	Negative charged surface: 228.357	Volume: 267.625
Hydrophobic surface: 375.488	Hydrophilic surface: 151.478

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

MMs03370858
PUBCHEM-ZINC05751494