MMsINC Database Search


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MMsINC code: MMs03523810

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9488 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.69109	SlogP: 2.34482	Reactive groups: 0

Topological Properties
Globularity: 0.0850912	Sterimol/B1: 2.53859	Sterimol/B2: 3.33934	Sterimol/B3: 4.10495
Sterimol/B4: 4.85014	Sterimol/L: 14.2963

Surface and Volume Properties
Accessible surface: 434.749	Positive charged surface: 230.027	Negative charged surface: 204.722	Volume: 204.875
Hydrophobic surface: 326.851	Hydrophilic surface: 107.898

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.