MMsINC Database Search


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MMsINC code: MMs01353055

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

s1c(ccc1C)C(=O)NCC(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C19H20N2O5S/c1-11-7-8-16(27-11)19(25)20-10-17(23)26-13(3)18(24)21-15-6-4-5-14(9-15)12(2)22/h4-9,13H,10H2,1-3H3,(H,20,25)(H,21,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9545 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -4.69515	SlogP: 2.55932	Reactive groups: 1

Topological Properties
Globularity: 0.0341139	Sterimol/B1: 2.356	Sterimol/B2: 4.90256	Sterimol/B3: 5.58436
Sterimol/B4: 5.73441	Sterimol/L: 21.1542

Surface and Volume Properties
Accessible surface: 694.51	Positive charged surface: 375.21	Negative charged surface: 319.3	Volume: 356.25
Hydrophobic surface: 506.222	Hydrophilic surface: 188.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.