MMsINC Database Search


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MMsINC code: MMs02452747

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S(=O)(=O)(Cc1ccccc1)C\C=C/C

InChI:

InChI=1/C11H14O2S/c1-2-3-9-14(12,13)10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7559 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.29624	SlogP: 2.4439	Reactive groups: 0

Topological Properties
Globularity: 0.0641414	Sterimol/B1: 2.85318	Sterimol/B2: 3.00683	Sterimol/B3: 3.10909
Sterimol/B4: 4.67162	Sterimol/L: 13.6166

Surface and Volume Properties
Accessible surface: 422.14	Positive charged surface: 243.256	Negative charged surface: 178.884	Volume: 206.125
Hydrophobic surface: 345.402	Hydrophilic surface: 76.738

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.