MMsINC Database Search


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MMsINC code: MMs02792367

Type: Neutral
Formula: C₁₄H₁₄OS

SMILES:

SCc1cc(ccc1)-c1cc(ccc1)CO

InChI:

InChI=1/C14H14OS/c15-9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)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)=62.5861 kcal/mol

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

Topological Properties
Globularity: 0.0285304	Sterimol/B1: 2.1088	Sterimol/B2: 2.5631	Sterimol/B3: 3.8476
Sterimol/B4: 7.22985	Sterimol/L: 14.0828

Surface and Volume Properties
Accessible surface: 466.914	Positive charged surface: 257.005	Negative charged surface: 198.838	Volume: 230.25
Hydrophobic surface: 342.13	Hydrophilic surface: 124.784

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.