MMsINC Database Search


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MMsINC code: MMs03384630

Type: Neutral
Formula: C₁₂H₁₈O₃S

SMILES:

S(=O)(=O)(CC(O)c1ccccc1)CCCC

InChI:

InChI=1/C12H18O3S/c1-2-3-9-16(14,15)10-12(13)11-7-5-4-6-8-11/h4-8,12-13H,2-3,9-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7095 kcal/mol

Physical Properties
Molecular Weight: 242.339 g/mol	logS: -2.31127	SlogP: 2.0304	Reactive groups: 0

Topological Properties
Globularity: 0.0667925	Sterimol/B1: 2.72657	Sterimol/B2: 3.62782	Sterimol/B3: 3.6701
Sterimol/B4: 3.92271	Sterimol/L: 16.1251

Surface and Volume Properties
Accessible surface: 479.029	Positive charged surface: 283.267	Negative charged surface: 195.762	Volume: 233.875
Hydrophobic surface: 367.516	Hydrophilic surface: 111.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.