MMsINC Database Search


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MMsINC code: MMs01077424

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1)CC)C

InChI:

InChI=1/C19H22N2O5S/c1-4-14-9-11-15(12-10-14)21(27(3,24)25)13-18(22)20-17-8-6-5-7-16(17)19(23)26-2/h5-12H,4,13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6117 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.66574	SlogP: 2.44027	Reactive groups: 0

Topological Properties
Globularity: 0.0693529	Sterimol/B1: 3.49581	Sterimol/B2: 4.67637	Sterimol/B3: 4.85468
Sterimol/B4: 7.21451	Sterimol/L: 18.6418

Surface and Volume Properties
Accessible surface: 659.019	Positive charged surface: 418.563	Negative charged surface: 240.456	Volume: 357.625
Hydrophobic surface: 526.617	Hydrophilic surface: 132.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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.