MMsINC Database Search


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MMsINC code: MMs03212467

Type: Neutral
Formula: C₁₅H₁₃N₃O₅S

SMILES:

S1(=O)(=O)N(C)\C(=C(\O)/Nc2ncc(O)cc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C15H13N3O5S/c1-18-13(15(21)17-12-7-6-9(19)8-16-12)14(20)10-4-2-3-5-11(10)24(18,22)23/h2-8,19,21H,1H3,(H,16,17)/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4399 kcal/mol

Physical Properties
Molecular Weight: 347.351 g/mol	logS: -2.33557	SlogP: 1.4432	Reactive groups: 1

Topological Properties
Globularity: 0.0852887	Sterimol/B1: 2.03546	Sterimol/B2: 2.69679	Sterimol/B3: 4.75309
Sterimol/B4: 8.16554	Sterimol/L: 15.7365

Surface and Volume Properties
Accessible surface: 532.129	Positive charged surface: 319.457	Negative charged surface: 212.671	Volume: 284.875
Hydrophobic surface: 338.254	Hydrophilic surface: 193.875

Pharmacophoric Properties
Hydrogen bond donors: 4	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.