MMsINC Database Search


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MMsINC code: MMs01275601

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OC(C(=O)N1CCc2c1cccc2)C)=O

InChI:

InChI=1/C19H20N2O5S/c1-13(18(22)21-11-10-14-6-3-4-9-17(14)21)26-19(23)15-7-5-8-16(12-15)27(24,25)20-2/h3-9,12-13,20H,10-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4541 kcal/mol

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

Topological Properties
Globularity: 0.0709636	Sterimol/B1: 2.038	Sterimol/B2: 3.27862	Sterimol/B3: 5.91565
Sterimol/B4: 7.04512	Sterimol/L: 18.8167

Surface and Volume Properties
Accessible surface: 632.066	Positive charged surface: 375.012	Negative charged surface: 257.054	Volume: 347.625
Hydrophobic surface: 465.942	Hydrophilic surface: 166.124

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.