MMsINC Database Search


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MMsINC code: MMs01980687

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S₂

SMILES:

s1c2cc(S(=O)(=O)N(CC)CC)ccc2nc1NC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C20H23N3O5S2/c1-4-23(5-2)30(25,26)16-10-11-17-18(12-16)29-20(21-17)22-19(24)13-28-15-8-6-14(27-3)7-9-15/h6-12H,4-5,13H2,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4257 kcal/mol

Physical Properties
Molecular Weight: 449.552 g/mol	logS: -5.3369	SlogP: 3.3529	Reactive groups: 0

Topological Properties
Globularity: 0.0226573	Sterimol/B1: 2.3392	Sterimol/B2: 2.5063	Sterimol/B3: 5.40319
Sterimol/B4: 6.27996	Sterimol/L: 23.9929

Surface and Volume Properties
Accessible surface: 720.348	Positive charged surface: 441.93	Negative charged surface: 278.417	Volume: 398.875
Hydrophobic surface: 529.358	Hydrophilic surface: 190.99

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.