MMsINC Database Search


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MMsINC code: MMs02042767

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(C)c1cc(S(=O)(=O)N2CCN(CC2)c2ccccc2)ccc1

InChI:

InChI=1/C17H20N2O4S2/c1-24(20,21)16-8-5-9-17(14-16)25(22,23)19-12-10-18(11-13-19)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.801 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.30972	SlogP: 1.601	Reactive groups: 0

Topological Properties
Globularity: 0.045931	Sterimol/B1: 2.55762	Sterimol/B2: 4.00901	Sterimol/B3: 4.28092
Sterimol/B4: 6.52701	Sterimol/L: 18.1847

Surface and Volume Properties
Accessible surface: 592.455	Positive charged surface: 326.167	Negative charged surface: 266.288	Volume: 331.875
Hydrophobic surface: 460.234	Hydrophilic surface: 132.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.