MMsINC Database Search


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MMsINC code: MMs01287937

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

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

InChI:

InChI=1/C18H22N2O5S/c1-13-5-7-17(8-6-13)26(22,23)20(2)12-18(21)19-14-9-15(24-3)11-16(10-14)25-4/h5-11H,12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0977 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.86955	SlogP: 2.27142	Reactive groups: 0

Topological Properties
Globularity: 0.166323	Sterimol/B1: 2.14744	Sterimol/B2: 3.33267	Sterimol/B3: 5.31373
Sterimol/B4: 9.64888	Sterimol/L: 15.3133

Surface and Volume Properties
Accessible surface: 625.463	Positive charged surface: 442.349	Negative charged surface: 183.114	Volume: 348
Hydrophobic surface: 516.263	Hydrophilic surface: 109.2

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.