MMsINC Database Search


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MMsINC code: MMs03115857

Type: Neutral
Formula: C₁₄H₁₈O₃S

SMILES:

S(=O)(=O)(C(Cc1ccccc1)C(C)=C)CC(=O)C

InChI:

InChI=1/C14H18O3S/c1-11(2)14(18(16,17)10-12(3)15)9-13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1466 kcal/mol

Physical Properties
Molecular Weight: 266.361 g/mol	logS: -2.38297	SlogP: 2.17757	Reactive groups: 1

Topological Properties
Globularity: 0.162661	Sterimol/B1: 2.40533	Sterimol/B2: 2.74542	Sterimol/B3: 4.82116
Sterimol/B4: 7.18458	Sterimol/L: 13.0238

Surface and Volume Properties
Accessible surface: 482.379	Positive charged surface: 275.165	Negative charged surface: 207.214	Volume: 258
Hydrophobic surface: 391.138	Hydrophilic surface: 91.241

Pharmacophoric Properties
Hydrogen bond donors: 0	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.