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MMsINC code: MMs03345895

Type: Neutral
Formula: C₁₉H₁₇N₃O₆S

SMILES:

S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C19H17N3O6S/c1-11-12(2)21-28-18(11)22-29(26,27)14-9-7-13(8-10-14)20-17(23)15-5-3-4-6-16(15)19(24)25/h3-10,22H,1-2H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5865 kcal/mol

Physical Properties
Molecular Weight: 415.426 g/mol	logS: -4.41758	SlogP: 3.04274	Reactive groups: 0

Topological Properties
Globularity: 0.0620204	Sterimol/B1: 2.83216	Sterimol/B2: 4.61539	Sterimol/B3: 4.71965
Sterimol/B4: 6.0971	Sterimol/L: 18.1162

Surface and Volume Properties
Accessible surface: 651.789	Positive charged surface: 346.615	Negative charged surface: 305.173	Volume: 351.375
Hydrophobic surface: 428	Hydrophilic surface: 223.789

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

MMs03345896
PUBCHEM-ZINC05681256