MMsINC Database Search


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MMsINC code: MMs02881815

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccc(OC)cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H24N2O5S/c1-21(27(23,24)18-10-8-17(26-3)9-11-18)14-19(22)20-13-12-15-4-6-16(25-2)7-5-15/h4-11H,12-14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4186 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -3.40114	SlogP: 1.68317	Reactive groups: 0

Topological Properties
Globularity: 0.0271202	Sterimol/B1: 2.07327	Sterimol/B2: 3.30135	Sterimol/B3: 4.32056
Sterimol/B4: 6.95334	Sterimol/L: 23.5821

Surface and Volume Properties
Accessible surface: 685.527	Positive charged surface: 476.097	Negative charged surface: 209.431	Volume: 366
Hydrophobic surface: 569.764	Hydrophilic surface: 115.763

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.