MMsINC Database Search


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MMsINC code: MMs00562371

Type: Neutral
Formula: C₁₂H₁₉NO₄S₂

SMILES:

S(=O)(=O)(NCCSCC)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H19NO4S2/c1-4-18-8-7-13-19(14,15)10-5-6-11(16-2)12(9-10)17-3/h5-6,9,13H,4,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0774 kcal/mol

Physical Properties
Molecular Weight: 305.419 g/mol	logS: -2.64271	SlogP: 1.7352	Reactive groups: 0

Topological Properties
Globularity: 0.135397	Sterimol/B1: 3.19372	Sterimol/B2: 4.17747	Sterimol/B3: 5.91141
Sterimol/B4: 6.45493	Sterimol/L: 16.3896

Surface and Volume Properties
Accessible surface: 557.253	Positive charged surface: 391.1	Negative charged surface: 166.154	Volume: 275.75
Hydrophobic surface: 401.948	Hydrophilic surface: 155.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.