MMsINC Database Search


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MMsINC code: MMs03344319

Type: Neutral
Formula: C₁₄H₁₃N₃O₄S

SMILES:

S(Oc1ccc(cc1)\C=N\NC(=O)c1ccncc1)(=O)(=O)C

InChI:

InChI=1/C14H13N3O4S/c1-22(19,20)21-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7175 kcal/mol

Physical Properties
Molecular Weight: 319.341 g/mol	logS: -2.55348	SlogP: 1.1839	Reactive groups: 0

Topological Properties
Globularity: 0.0156455	Sterimol/B1: 2.2146	Sterimol/B2: 2.46963	Sterimol/B3: 3.6518
Sterimol/B4: 6.24256	Sterimol/L: 18.4858

Surface and Volume Properties
Accessible surface: 550.382	Positive charged surface: 315.226	Negative charged surface: 235.156	Volume: 273.5
Hydrophobic surface: 374.803	Hydrophilic surface: 175.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.