MMsINC Database Search


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MMsINC code: MMs02932981

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)NCCCC)cc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H26N2O4S2/c1-5-6-11-20-26(22,23)18-9-7-17(8-10-18)21-27(24,25)19-15(3)12-14(2)13-16(19)4/h7-10,12-13,20-21H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0879 kcal/mol

Physical Properties
Molecular Weight: 410.559 g/mol	logS: -4.72376	SlogP: 3.49106	Reactive groups: 0

Topological Properties
Globularity: 0.16227	Sterimol/B1: 3.63959	Sterimol/B2: 3.74889	Sterimol/B3: 5.53308
Sterimol/B4: 8.05933	Sterimol/L: 15.1304

Surface and Volume Properties
Accessible surface: 660.508	Positive charged surface: 386.588	Negative charged surface: 273.92	Volume: 370.875
Hydrophobic surface: 487.365	Hydrophilic surface: 173.143

Pharmacophoric Properties
Hydrogen bond donors: 2	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.