MMsINC Database Search


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MMsINC code: MMs03383567

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

S(=O)(=O)(CC#C)c1ccc(cc1)C

InChI:

InChI=1/C10H10O2S/c1-3-8-13(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2272 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -2.91814	SlogP: 1.40193	Reactive groups: 0

Topological Properties
Globularity: 0.0616804	Sterimol/B1: 2.41927	Sterimol/B2: 3.6168	Sterimol/B3: 3.61858
Sterimol/B4: 3.72124	Sterimol/L: 13.9167

Surface and Volume Properties
Accessible surface: 403.832	Positive charged surface: 180.463	Negative charged surface: 223.369	Volume: 186.5
Hydrophobic surface: 327.946	Hydrophilic surface: 75.886

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.