MMsINC Database Search


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MMsINC code: MMs01838172

Type: Neutral
Formula: C₁₃H₁₆O₂S

SMILES:

S1(=O)(=O)CC(C=C1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C13H16O2S/c1-9-6-10(2)13(11(3)7-9)12-4-5-16(14,15)8-12/h4-7,12H,8H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.573 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -3.24881	SlogP: 2.63756	Reactive groups: 0

Topological Properties
Globularity: 0.143001	Sterimol/B1: 3.65208	Sterimol/B2: 3.80808	Sterimol/B3: 3.84447
Sterimol/B4: 5.58337	Sterimol/L: 12.1859

Surface and Volume Properties
Accessible surface: 419.333	Positive charged surface: 232.122	Negative charged surface: 187.21	Volume: 222.25
Hydrophobic surface: 338.801	Hydrophilic surface: 80.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.