MMsINC Database Search


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MMsINC code: MMs00158267

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1

InChI:

InChI=1/C18H17N3O5S2/c1-25-15-4-2-3-5-16(15)26-12-17(22)20-13-6-8-14(9-7-13)28(23,24)21-18-19-10-11-27-18/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0278 kcal/mol

Physical Properties
Molecular Weight: 419.482 g/mol	logS: -4.61528	SlogP: 2.97	Reactive groups: 0

Topological Properties
Globularity: 0.0225762	Sterimol/B1: 2.67299	Sterimol/B2: 3.3042	Sterimol/B3: 4.01745
Sterimol/B4: 7.4615	Sterimol/L: 19.612

Surface and Volume Properties
Accessible surface: 665.06	Positive charged surface: 397.061	Negative charged surface: 267.999	Volume: 352.625
Hydrophobic surface: 487.493	Hydrophilic surface: 177.567

Pharmacophoric Properties
Hydrogen bond donors: 2	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.