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MMsINC code: MMs03498745

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c(nc(cc2C(O)=O)-c2cccnc2)cc1

InChI:

InChI=1/C19H19N3O4S/c1-3-22(4-2)27(25,26)14-7-8-17-15(10-14)16(19(23)24)11-18(21-17)13-6-5-9-20-12-13/h5-12H,3-4H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9159 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -3.64784	SlogP: 3.0255	Reactive groups: 0

Topological Properties
Globularity: 0.0542039	Sterimol/B1: 2.23789	Sterimol/B2: 4.75179	Sterimol/B3: 5.53903
Sterimol/B4: 5.89374	Sterimol/L: 17.9537

Surface and Volume Properties
Accessible surface: 598.765	Positive charged surface: 364.942	Negative charged surface: 224.317	Volume: 344.375
Hydrophobic surface: 390.57	Hydrophilic surface: 208.195

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03498746
PUBCHEM-ZINC06023959