MMsINC Database Search


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MMsINC code: MMs02532676

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S₂

SMILES:

s1c2cc(S(=O)(=O)N(CC(=O)NCc3cc4OCOc4cc3)C)ccc2nc1C

InChI:

InChI=1/C19H19N3O5S2/c1-12-21-15-5-4-14(8-18(15)28-12)29(24,25)22(2)10-19(23)20-9-13-3-6-16-17(7-13)27-11-26-16/h3-8H,9-11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2756 kcal/mol

Physical Properties
Molecular Weight: 433.509 g/mol	logS: -3.87141	SlogP: 2.53672	Reactive groups: 0

Topological Properties
Globularity: 0.0750911	Sterimol/B1: 2.33073	Sterimol/B2: 2.66771	Sterimol/B3: 5.09049
Sterimol/B4: 10.1256	Sterimol/L: 18.895

Surface and Volume Properties
Accessible surface: 671.59	Positive charged surface: 417.854	Negative charged surface: 253.737	Volume: 371.125
Hydrophobic surface: 495.417	Hydrophilic surface: 176.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.