MMsINC Database Search


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MMsINC code: MMs01318764

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S₂

SMILES:

s1c2CCCc2cc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC

InChI:

InChI=1/C19H22N2O5S2/c1-25-16-12-14(28(23,24)21-7-9-26-10-8-21)5-6-15(16)20-19(22)18-11-13-3-2-4-17(13)27-18/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.919 kcal/mol

Physical Properties
Molecular Weight: 422.526 g/mol	logS: -3.99055	SlogP: 2.51854	Reactive groups: 0

Topological Properties
Globularity: 0.0370966	Sterimol/B1: 2.36266	Sterimol/B2: 3.41427	Sterimol/B3: 4.51564
Sterimol/B4: 8.58054	Sterimol/L: 19.7759

Surface and Volume Properties
Accessible surface: 668.441	Positive charged surface: 465.387	Negative charged surface: 203.054	Volume: 367.875
Hydrophobic surface: 558.844	Hydrophilic surface: 109.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.