MMsINC Database Search


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MMsINC code: MMs02687947

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(OCC(OC)=O)cc1

InChI:

InChI=1/C15H16N2O5S/c1-21-15(18)11-22-13-4-6-14(7-5-13)23(19,20)17-10-12-3-2-8-16-9-12/h2-9,17H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9272 kcal/mol

Physical Properties
Molecular Weight: 336.368 g/mol	logS: -2.19117	SlogP: 1.3783	Reactive groups: 1

Topological Properties
Globularity: 0.0597757	Sterimol/B1: 2.78312	Sterimol/B2: 3.29959	Sterimol/B3: 4.17371
Sterimol/B4: 7.08218	Sterimol/L: 18.6562

Surface and Volume Properties
Accessible surface: 592.289	Positive charged surface: 380.118	Negative charged surface: 212.171	Volume: 295.375
Hydrophobic surface: 435.705	Hydrophilic surface: 156.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.