MMsINC Database Search


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MMsINC code: MMs02632529

Type: Neutral
Formula: C₁₃H₁₄O₂S₂

SMILES:

S(C(SC)=C(C(=O)c1ccccc1)C(=O)C)C

InChI:

InChI=1/C13H14O2S2/c1-9(14)11(13(16-2)17-3)12(15)10-7-5-4-6-8-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0483 kcal/mol

Physical Properties
Molecular Weight: 266.385 g/mol	logS: -4.64918	SlogP: 3.3959	Reactive groups: 1

Topological Properties
Globularity: 0.364377	Sterimol/B1: 2.34182	Sterimol/B2: 3.69569	Sterimol/B3: 4.76803
Sterimol/B4: 7.2352	Sterimol/L: 11.6289

Surface and Volume Properties
Accessible surface: 469.883	Positive charged surface: 238.784	Negative charged surface: 231.099	Volume: 248.375
Hydrophobic surface: 378.014	Hydrophilic surface: 91.869

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.