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MMsINC code: MMs03493464

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C21H27N3O4S/c1-16-13-19(29(26,27)24-18-5-3-2-4-6-18)7-8-20(16)28-15-21(25)23-14-17-9-11-22-12-10-17/h7-13,18,24H,2-6,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3144 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -3.58718	SlogP: 2.96262	Reactive groups: 0

Topological Properties
Globularity: 0.0589317	Sterimol/B1: 2.30853	Sterimol/B2: 2.8979	Sterimol/B3: 5.65596
Sterimol/B4: 9.72258	Sterimol/L: 18.7313

Surface and Volume Properties
Accessible surface: 717.511	Positive charged surface: 496.083	Negative charged surface: 221.427	Volume: 392
Hydrophobic surface: 567.239	Hydrophilic surface: 150.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.