MMsINC Database Search


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MMsINC code: MMs03207802

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S(=O)(=O)(C\C=C\C)c1ccc(cc1)C

InChI:

InChI=1/C11H14O2S/c1-3-4-9-14(12,13)11-7-5-10(2)6-8-11/h3-8H,9H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.333 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.82612	SlogP: 2.34482	Reactive groups: 0

Topological Properties
Globularity: 0.0464041	Sterimol/B1: 2.5269	Sterimol/B2: 3.35198	Sterimol/B3: 3.92423
Sterimol/B4: 4.13578	Sterimol/L: 14.5827

Surface and Volume Properties
Accessible surface: 433.403	Positive charged surface: 246.087	Negative charged surface: 187.316	Volume: 205
Hydrophobic surface: 354.971	Hydrophilic surface: 78.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.