MMsINC Database Search


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MMsINC code: MMs00235159

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(S(=O)(=O)NC2CC2)cc1

InChI:

InChI=1/C18H20N2O4S2/c1-13-12-14-4-2-3-5-18(14)20(13)26(23,24)17-10-8-16(9-11-17)25(21,22)19-15-6-7-15/h2-5,8-11,13,15,19H,6-7,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0417 kcal/mol

Physical Properties
Molecular Weight: 392.5 g/mol	logS: -4.02374	SlogP: 2.26717	Reactive groups: 0

Topological Properties
Globularity: 0.0766907	Sterimol/B1: 2.25075	Sterimol/B2: 3.99326	Sterimol/B3: 4.85098
Sterimol/B4: 8.07354	Sterimol/L: 16.727

Surface and Volume Properties
Accessible surface: 610.939	Positive charged surface: 326.663	Negative charged surface: 284.276	Volume: 343.25
Hydrophobic surface: 423.878	Hydrophilic surface: 187.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.