MMsINC Database Search


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MMsINC code: MMs02791975

Type: Neutral
Formula: C₁₄H₁₄OS

SMILES:

SCc1ccccc1-c1ccc(cc1)CO

InChI:

InChI=1/C14H14OS/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(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)=63.6116 kcal/mol

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

Topological Properties
Globularity: 0.0894553	Sterimol/B1: 3.09907	Sterimol/B2: 3.59047	Sterimol/B3: 4.11269
Sterimol/B4: 5.71342	Sterimol/L: 13.9207

Surface and Volume Properties
Accessible surface: 454.126	Positive charged surface: 272.548	Negative charged surface: 178.521	Volume: 230.625
Hydrophobic surface: 341.827	Hydrophilic surface: 112.299

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.