MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03250001

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

S(C(C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C15H14OS/c1-12(17-14-10-6-3-7-11-14)15(16)13-8-4-2-5-9-13/h2-12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1431 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -4.83274	SlogP: 4.0501	Reactive groups: 0

Topological Properties
Globularity: 0.135202	Sterimol/B1: 2.18801	Sterimol/B2: 3.471	Sterimol/B3: 4.09361
Sterimol/B4: 7.41191	Sterimol/L: 13.1984

Surface and Volume Properties
Accessible surface: 464.209	Positive charged surface: 236.584	Negative charged surface: 227.625	Volume: 242.25
Hydrophobic surface: 392.135	Hydrophilic surface: 72.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.