MMsINC Database Search


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MMsINC code: MMs02355886

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S(=O)(=O)(CC)C1CC1c1ccccc1

InChI:

InChI=1/C11H14O2S/c1-2-14(12,13)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.833 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.08346	SlogP: 1.9772	Reactive groups: 0

Topological Properties
Globularity: 0.0965388	Sterimol/B1: 2.56308	Sterimol/B2: 3.43442	Sterimol/B3: 3.85794
Sterimol/B4: 4.37871	Sterimol/L: 13.7154

Surface and Volume Properties
Accessible surface: 419.908	Positive charged surface: 228.252	Negative charged surface: 191.656	Volume: 203.875
Hydrophobic surface: 324.725	Hydrophilic surface: 95.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.