MMsINC Database Search


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MMsINC code: MMs03178730

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C15H17N3O4S/c1-2-22-15(19)18-12-6-8-14(9-7-12)23(20,21)17-11-13-5-3-4-10-16-13/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)=29.7015 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -2.49166	SlogP: 2.3949	Reactive groups: 0

Topological Properties
Globularity: 0.0568147	Sterimol/B1: 2.66782	Sterimol/B2: 3.75047	Sterimol/B3: 4.01874
Sterimol/B4: 6.93491	Sterimol/L: 19.201

Surface and Volume Properties
Accessible surface: 596.935	Positive charged surface: 365.446	Negative charged surface: 231.489	Volume: 297.25
Hydrophobic surface: 412.568	Hydrophilic surface: 184.367

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.