MMsINC Database Search


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MMsINC code: MMs03301857

Type: Neutral
Formula: C₁₃H₁₆O₂S₂

SMILES:

S(=O)(=O)(CC=C)c1ccc(cc1SCC=C)C

InChI:

InChI=1/C13H16O2S2/c1-4-8-16-12-10-11(3)6-7-13(12)17(14,15)9-5-2/h4-7,10H,1-2,8-9H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4271 kcal/mol

Physical Properties
Molecular Weight: 268.401 g/mol	logS: -4.01335	SlogP: 3.23282	Reactive groups: 0

Topological Properties
Globularity: 0.0945474	Sterimol/B1: 2.60673	Sterimol/B2: 3.19496	Sterimol/B3: 4.50373
Sterimol/B4: 9.3684	Sterimol/L: 13.3262

Surface and Volume Properties
Accessible surface: 500.931	Positive charged surface: 266.29	Negative charged surface: 234.641	Volume: 252
Hydrophobic surface: 332.952	Hydrophilic surface: 167.979

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.