MMsINC Database Search


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MMsINC code: MMs01632646

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1cc(OC)cc(OC)c1

InChI:

InChI=1/C19H24N2O5S/c1-5-21(6-2)27(23,24)18-9-7-14(8-10-18)19(22)20-15-11-16(25-3)13-17(12-15)26-4/h7-13H,5-6H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6336 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -4.02361	SlogP: 2.9866	Reactive groups: 0

Topological Properties
Globularity: 0.0339259	Sterimol/B1: 2.58818	Sterimol/B2: 2.91891	Sterimol/B3: 4.8693
Sterimol/B4: 6.99153	Sterimol/L: 18.8512

Surface and Volume Properties
Accessible surface: 650.475	Positive charged surface: 435.115	Negative charged surface: 215.36	Volume: 364.25
Hydrophobic surface: 499.106	Hydrophilic surface: 151.369

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.