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MMsINC code: MMs00888003

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

S(CC(=O)Nc1cc(C(O)=O)c(O)cc1)c1[nH]c2c(n1)cc(OCC)cc2

InChI:

InChI=1/C18H17N3O5S/c1-2-26-11-4-5-13-14(8-11)21-18(20-13)27-9-16(23)19-10-3-6-15(22)12(7-10)17(24)25/h3-8,22H,2,9H2,1H3,(H,19,23)(H,20,21)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8919 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -5.40919	SlogP: 3.0962	Reactive groups: 0

Topological Properties
Globularity: 0.0130494	Sterimol/B1: 2.49077	Sterimol/B2: 2.7666	Sterimol/B3: 3.58935
Sterimol/B4: 6.26079	Sterimol/L: 21.952

Surface and Volume Properties
Accessible surface: 665.106	Positive charged surface: 413.544	Negative charged surface: 251.562	Volume: 336.25
Hydrophobic surface: 368.925	Hydrophilic surface: 296.181

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs00888004
CHEMDIV-ZINC02787163