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MMsINC code: MMs00785883

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

s1c2nc(cc(c2c(N)c1C(=O)Nc1cc(ccc1)C(O)=O)COC)C

InChI:

InChI=1/C18H17N3O4S/c1-9-6-11(8-25-2)13-14(19)15(26-17(13)20-9)16(22)21-12-5-3-4-10(7-12)18(23)24/h3-7H,8,19H2,1-2H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4587 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -4.63445	SlogP: 3.55022	Reactive groups: 0

Topological Properties
Globularity: 0.0215194	Sterimol/B1: 2.49002	Sterimol/B2: 2.55343	Sterimol/B3: 3.51779
Sterimol/B4: 8.30668	Sterimol/L: 17.0804

Surface and Volume Properties
Accessible surface: 618.729	Positive charged surface: 381.326	Negative charged surface: 232.392	Volume: 329.75
Hydrophobic surface: 431.678	Hydrophilic surface: 187.051

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00785884
CHEMBRIDGE-ZINC04757946