MMsINC Database Search


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MMsINC code: MMs02656391

Type: Neutral
Formula: C₁₀H₁₄O₂S

SMILES:

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

InChI:

InChI=1/C10H14O2S/c1-8(2)13(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2854 kcal/mol

Physical Properties
Molecular Weight: 198.286 g/mol	logS: -2.65391	SlogP: 2.17712	Reactive groups: 0

Topological Properties
Globularity: 0.0983475	Sterimol/B1: 2.8298	Sterimol/B2: 3.22397	Sterimol/B3: 4.12341
Sterimol/B4: 4.27948	Sterimol/L: 12.3546

Surface and Volume Properties
Accessible surface: 394.451	Positive charged surface: 219.81	Negative charged surface: 174.64	Volume: 190.375
Hydrophobic surface: 301.414	Hydrophilic surface: 93.037

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.