MMsINC Database Search


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MMsINC code: MMs02341100

Type: Neutral
Formula: C₁₃H₁₈O₃S

SMILES:

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

InChI:

InChI=1/C13H18O3S/c1-10-5-7-12(8-6-10)17(15,16)13(3,4)9-11(2)14/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3085 kcal/mol

Physical Properties
Molecular Weight: 254.35 g/mol	logS: -2.87454	SlogP: 2.52642	Reactive groups: 1

Topological Properties
Globularity: 0.0952198	Sterimol/B1: 2.72237	Sterimol/B2: 3.59067	Sterimol/B3: 3.69908
Sterimol/B4: 4.84647	Sterimol/L: 14.7128

Surface and Volume Properties
Accessible surface: 461.267	Positive charged surface: 258.174	Negative charged surface: 203.093	Volume: 243
Hydrophobic surface: 359.181	Hydrophilic surface: 102.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.