MMsINC Database Search


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MMsINC code: MMs02791830

Type: Neutral
Formula: C₁₅H₁₆OS

SMILES:

SCCc1cc(ccc1)-c1cc(ccc1)CO

InChI:

InChI=1/C15H16OS/c16-11-13-4-2-6-15(10-13)14-5-1-3-12(9-14)7-8-17/h1-6,9-10,16-17H,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6337 kcal/mol

Physical Properties
Molecular Weight: 244.358 g/mol	logS: -4.60577	SlogP: 3.58457	Reactive groups: 1

Topological Properties
Globularity: 0.0426182	Sterimol/B1: 2.52237	Sterimol/B2: 2.56061	Sterimol/B3: 3.48638
Sterimol/B4: 7.45979	Sterimol/L: 15.4177

Surface and Volume Properties
Accessible surface: 499.462	Positive charged surface: 278.188	Negative charged surface: 210.202	Volume: 248.875
Hydrophobic surface: 377.692	Hydrophilic surface: 121.77

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.