MMsINC Database Search


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

MMsINC code: MMs02462568

Type: Neutral
Formula: C₁₄H₁₂OS

SMILES:

S(=O)(\C=C/c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12OS/c15-16(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4193 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -3.71552	SlogP: 3.4651	Reactive groups: 0

Topological Properties
Globularity: 0.0684493	Sterimol/B1: 2.89393	Sterimol/B2: 3.02151	Sterimol/B3: 3.80101
Sterimol/B4: 4.82725	Sterimol/L: 14.4761

Surface and Volume Properties
Accessible surface: 452.446	Positive charged surface: 232.56	Negative charged surface: 219.885	Volume: 225
Hydrophobic surface: 420.005	Hydrophilic surface: 32.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.