MMsINC Database Search


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MMsINC code: MMs01367819

Type: Neutral
Formula: C₁₉H₂₈N₂O₅S

SMILES:

S(=O)(=O)(NC(C(OCC(=O)N1C(CCCC1C)C)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C19H28N2O5S/c1-13-8-10-17(11-9-13)27(24,25)20-16(4)19(23)26-12-18(22)21-14(2)6-5-7-15(21)3/h8-11,14-16,20H,5-7,12H2,1-4H3/t14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.101 kcal/mol

Physical Properties
Molecular Weight: 396.508 g/mol	logS: -3.90731	SlogP: 1.99452	Reactive groups: 0

Topological Properties
Globularity: 0.0428221	Sterimol/B1: 2.51434	Sterimol/B2: 2.8646	Sterimol/B3: 5.55373
Sterimol/B4: 7.12461	Sterimol/L: 19.4315

Surface and Volume Properties
Accessible surface: 660.614	Positive charged surface: 414.661	Negative charged surface: 245.953	Volume: 364.375
Hydrophobic surface: 479.911	Hydrophilic surface: 180.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.