MMsINC Database Search


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MMsINC code: MMs02658766

Type: Neutral
Formula: C₁₂H₁₆O₃S₃

SMILES:

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

InChI:

InChI=1/C12H16O3S3/c1-9-5-7-10(8-6-9)18(14,15)12(2,3)11(16-4)17-13/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.723 kcal/mol

Physical Properties
Molecular Weight: 304.455 g/mol	logS: -4.65607	SlogP: 2.82791	Reactive groups: 0

Topological Properties
Globularity: 0.0888724	Sterimol/B1: 3.20443	Sterimol/B2: 3.57173	Sterimol/B3: 3.76005
Sterimol/B4: 4.39265	Sterimol/L: 15.1942

Surface and Volume Properties
Accessible surface: 478.377	Positive charged surface: 254.056	Negative charged surface: 224.321	Volume: 264.375
Hydrophobic surface: 321.35	Hydrophilic surface: 157.027

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.