MMsINC Database Search


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MMsINC code: MMs01468519

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1OC)C)=O

InChI:

InChI=1/C19H22N2O6S/c1-13-5-10-17(26-4)16(11-13)20-18(22)12-27-19(23)14-6-8-15(9-7-14)28(24,25)21(2)3/h5-11H,12H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6947 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -4.2009	SlogP: 2.04942	Reactive groups: 0

Topological Properties
Globularity: 0.0200708	Sterimol/B1: 2.04138	Sterimol/B2: 3.28255	Sterimol/B3: 4.27961
Sterimol/B4: 8.49188	Sterimol/L: 20.183

Surface and Volume Properties
Accessible surface: 688.446	Positive charged surface: 466.505	Negative charged surface: 221.941	Volume: 365.625
Hydrophobic surface: 546.646	Hydrophilic surface: 141.8

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.