MMsINC Database Search


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MMsINC code: MMs02792130

Type: Neutral
Formula: C₁₄H₁₄OS

SMILES:

SCc1ccccc1-c1cc(ccc1)CO

InChI:

InChI=1/C14H14OS/c15-9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-16/h1-8,15-16H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9514 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -4.5443	SlogP: 3.8085	Reactive groups: 1

Topological Properties
Globularity: 0.134559	Sterimol/B1: 3.38313	Sterimol/B2: 3.60153	Sterimol/B3: 4.29032
Sterimol/B4: 6.01093	Sterimol/L: 12.5243

Surface and Volume Properties
Accessible surface: 451.24	Positive charged surface: 274.811	Negative charged surface: 174.361	Volume: 230.5
Hydrophobic surface: 341.003	Hydrophilic surface: 110.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.