MMsINC Database Search


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MMsINC code: MMs00190368

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C18H17N3O5S2/c1-25-13-5-8-15(16(11-13)26-2)17(22)20-12-3-6-14(7-4-12)28(23,24)21-18-19-9-10-27-18/h3-11H,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6527 kcal/mol

Physical Properties
Molecular Weight: 419.482 g/mol	logS: -4.58884	SlogP: 3.2134	Reactive groups: 0

Topological Properties
Globularity: 0.0270108	Sterimol/B1: 2.56852	Sterimol/B2: 3.34897	Sterimol/B3: 3.87233
Sterimol/B4: 8.43469	Sterimol/L: 18.5462

Surface and Volume Properties
Accessible surface: 653.891	Positive charged surface: 412.961	Negative charged surface: 240.93	Volume: 353.375
Hydrophobic surface: 491.818	Hydrophilic surface: 162.073

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.