MMsINC Database Search


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MMsINC code: MMs02525624

Type: Neutral
Formula: C₁₉H₁₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2c(nc(cc2C(O)=O)-c2ccncc2)cc1

InChI:

InChI=1/C19H17N3O5S/c23-19(24)16-12-18(13-3-5-20-6-4-13)21-17-2-1-14(11-15(16)17)28(25,26)22-7-9-27-10-8-22/h1-6,11-12H,7-10H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1841 kcal/mol

Physical Properties
Molecular Weight: 399.427 g/mol	logS: -3.2849	SlogP: 2.0159	Reactive groups: 0

Topological Properties
Globularity: 0.0448423	Sterimol/B1: 2.72475	Sterimol/B2: 2.94553	Sterimol/B3: 4.50766
Sterimol/B4: 7.88785	Sterimol/L: 17.3123

Surface and Volume Properties
Accessible surface: 609.381	Positive charged surface: 398.716	Negative charged surface: 199.595	Volume: 341.375
Hydrophobic surface: 421.924	Hydrophilic surface: 187.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs02525625
NIH-ZINC03029818