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MMsINC code: MMs00314991

Type: Neutral
Formula: C₁₉H₂₂N₄O₅S

SMILES:

S(CC(=O)c1cc(OC)c(NC(=O)CC)cc1)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C19H22N4O5S/c1-4-16(25)22-13-7-6-11(8-15(13)27-3)14(24)10-29-19-21-9-12(17(20)23-19)18(26)28-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,25)(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3566 kcal/mol

Physical Properties
Molecular Weight: 418.474 g/mol	logS: -5.21281	SlogP: 2.5676	Reactive groups: 0

Topological Properties
Globularity: 0.0101028	Sterimol/B1: 2.08895	Sterimol/B2: 2.52443	Sterimol/B3: 3.55112
Sterimol/B4: 9.62201	Sterimol/L: 18.9541

Surface and Volume Properties
Accessible surface: 728.166	Positive charged surface: 515.036	Negative charged surface: 213.131	Volume: 378.25
Hydrophobic surface: 443.939	Hydrophilic surface: 284.227

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.