MMsINC Database Search


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MMsINC code: MMs01385765

Type: Neutral
Formula: C₁₄H₁₅N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C(=O)NN)c(O)cc1

InChI:

InChI=1/C14H15N3O4S/c15-17-14(19)12-8-11(6-7-13(12)18)22(20,21)16-9-10-4-2-1-3-5-10/h1-8,16,18H,9,15H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9564 kcal/mol

Physical Properties
Molecular Weight: 321.357 g/mol	logS: -2.86086	SlogP: 0.7406	Reactive groups: 0

Topological Properties
Globularity: 0.11994	Sterimol/B1: 3.27302	Sterimol/B2: 4.99616	Sterimol/B3: 5.47178
Sterimol/B4: 5.55712	Sterimol/L: 14.8915

Surface and Volume Properties
Accessible surface: 548.534	Positive charged surface: 298.819	Negative charged surface: 249.715	Volume: 277.125
Hydrophobic surface: 299.448	Hydrophilic surface: 249.086

Pharmacophoric Properties
Hydrogen bond donors: 4	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.