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MMsINC code: MMs00438061

Type: Neutral
Formula: C₁₇H₂₀N₄O₅S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H20N4O5S/c1-4-26-16(23)11-8-19-17(21-15(11)18)27-9-14(22)20-12-7-10(24-2)5-6-13(12)25-3/h5-8H,4,9H2,1-3H3,(H,20,22)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3294 kcal/mol

Physical Properties
Molecular Weight: 392.436 g/mol	logS: -4.74915	SlogP: 1.9835	Reactive groups: 0

Topological Properties
Globularity: 0.0124473	Sterimol/B1: 2.41219	Sterimol/B2: 3.6597	Sterimol/B3: 3.65972
Sterimol/B4: 7.87274	Sterimol/L: 20.545

Surface and Volume Properties
Accessible surface: 686.368	Positive charged surface: 512.379	Negative charged surface: 173.989	Volume: 348
Hydrophobic surface: 445.376	Hydrophilic surface: 240.992

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: no related molecules available.