MMsINC Database Search


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MMsINC code: MMs03179643

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S

SMILES:

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

InChI:

InChI=1/C15H17N3O4S/c1-2-22-15(19)18-13-5-7-14(8-6-13)23(20,21)17-11-12-4-3-9-16-10-12/h3-10,17H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5742 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -2.33874	SlogP: 2.3949	Reactive groups: 0

Topological Properties
Globularity: 0.0617331	Sterimol/B1: 2.66485	Sterimol/B2: 3.68152	Sterimol/B3: 4.07601
Sterimol/B4: 6.84683	Sterimol/L: 19.2132

Surface and Volume Properties
Accessible surface: 591.802	Positive charged surface: 378.461	Negative charged surface: 213.341	Volume: 299.5
Hydrophobic surface: 404.995	Hydrophilic surface: 186.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.