MMsINC Database Search


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MMsINC code: MMs02772865

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(ccc1)C(=O)C)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C19H22N2O5S/c1-13(19(23)20-16-7-5-6-15(12-16)14(2)22)21(27(4,24)25)17-8-10-18(26-3)11-9-17/h5-13H,1-4H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.794 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.98473	SlogP: 2.691	Reactive groups: 0

Topological Properties
Globularity: 0.163816	Sterimol/B1: 2.20701	Sterimol/B2: 4.43888	Sterimol/B3: 6.81073
Sterimol/B4: 8.13483	Sterimol/L: 14.0632

Surface and Volume Properties
Accessible surface: 631.879	Positive charged surface: 374.05	Negative charged surface: 257.828	Volume: 354
Hydrophobic surface: 482.591	Hydrophilic surface: 149.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.