MMsINC Database Search


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MMsINC code: MMs00498501

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S₃

SMILES:

s1c2cc(S(=O)(=O)N(CC)CC)ccc2nc1SC

InChI:

InChI=1/C12H16N2O2S3/c1-4-14(5-2)19(15,16)9-6-7-10-11(8-9)18-12(13-10)17-3/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4556 kcal/mol

Physical Properties
Molecular Weight: 316.47 g/mol	logS: -4.26111	SlogP: 3.0487	Reactive groups: 0

Topological Properties
Globularity: 0.0780593	Sterimol/B1: 2.44387	Sterimol/B2: 2.54612	Sterimol/B3: 5.24625
Sterimol/B4: 6.08931	Sterimol/L: 15.9582

Surface and Volume Properties
Accessible surface: 518.55	Positive charged surface: 269.772	Negative charged surface: 248.778	Volume: 275.625
Hydrophobic surface: 356.033	Hydrophilic surface: 162.517

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.