MMsINC Database Search


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MMsINC code: MMs01241717

Type: Neutral
Formula: C₁₄H₁₅N₃O₄S

SMILES:

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

InChI:

InChI=1/C14H15N3O4S/c1-21-14(18)17-11-5-7-13(8-6-11)22(19,20)16-10-12-4-2-3-9-15-12/h2-9,16H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9784 kcal/mol

Physical Properties
Molecular Weight: 321.357 g/mol	logS: -2.16445	SlogP: 2.0048	Reactive groups: 0

Topological Properties
Globularity: 0.0718961	Sterimol/B1: 2.38918	Sterimol/B2: 3.31895	Sterimol/B3: 4.49182
Sterimol/B4: 6.86977	Sterimol/L: 18.1346

Surface and Volume Properties
Accessible surface: 559.934	Positive charged surface: 352.991	Negative charged surface: 206.942	Volume: 280.625
Hydrophobic surface: 394.373	Hydrophilic surface: 165.561

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.