MMsINC Database Search


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MMsINC code: MMs01362000

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)N1c2c(CC1C)cccc2)=O

InChI:

InChI=1/C19H20N2O5S/c1-13-10-14-6-3-4-9-17(14)21(13)18(22)12-26-19(23)15-7-5-8-16(11-15)27(24,25)20-2/h3-9,11,13,20H,10,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8403 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -4.00611	SlogP: 1.72927	Reactive groups: 0

Topological Properties
Globularity: 0.0274023	Sterimol/B1: 2.54951	Sterimol/B2: 3.14239	Sterimol/B3: 4.01191
Sterimol/B4: 8.17577	Sterimol/L: 17.6723

Surface and Volume Properties
Accessible surface: 635.024	Positive charged surface: 375.842	Negative charged surface: 259.182	Volume: 350
Hydrophobic surface: 459.479	Hydrophilic surface: 175.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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.