MMsINC Database Search


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MMsINC code: MMs02880977

Type: Neutral
Formula: C₁₂H₁₈O₂S

SMILES:

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

InChI:

InChI=1/C12H18O2S/c1-3-4-5-10-15(13,14)12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7316 kcal/mol

Physical Properties
Molecular Weight: 226.34 g/mol	logS: -3.55891	SlogP: 2.95892	Reactive groups: 0

Topological Properties
Globularity: 0.0715175	Sterimol/B1: 2.12748	Sterimol/B2: 3.58588	Sterimol/B3: 3.68702
Sterimol/B4: 5.21556	Sterimol/L: 16.2045

Surface and Volume Properties
Accessible surface: 474.617	Positive charged surface: 288.089	Negative charged surface: 186.528	Volume: 229.875
Hydrophobic surface: 394.178	Hydrophilic surface: 80.439

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.