MMsINC Database Search


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

MMsINC code: MMs03670879

Type: Neutral
Formula: C₁₆H₁₄O₃S

SMILES:

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

InChI:

InChI=1/C16H14O3S/c1-2-15(16(17)13-9-5-3-6-10-13)20(18,19)14-11-7-4-8-12-14/h2-12,15H,1H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2256 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -4.12105	SlogP: 2.8978	Reactive groups: 0

Topological Properties
Globularity: 0.217548	Sterimol/B1: 2.44447	Sterimol/B2: 3.35087	Sterimol/B3: 4.21222
Sterimol/B4: 8.73307	Sterimol/L: 12.063

Surface and Volume Properties
Accessible surface: 490.291	Positive charged surface: 236.23	Negative charged surface: 254.061	Volume: 266.875
Hydrophobic surface: 388.154	Hydrophilic surface: 102.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.