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MMsINC code: MMs02749212

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C18H23N3O4S/c1-14(2)10-21-26(23,24)17-7-5-16(6-8-17)25-13-18(22)20-12-15-4-3-9-19-11-15/h3-9,11,14,21H,10,12-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.238 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.68632	SlogP: 1.9775	Reactive groups: 0

Topological Properties
Globularity: 0.0347981	Sterimol/B1: 2.06733	Sterimol/B2: 2.68853	Sterimol/B3: 4.8701
Sterimol/B4: 8.00382	Sterimol/L: 20.2044

Surface and Volume Properties
Accessible surface: 670.632	Positive charged surface: 432.223	Negative charged surface: 238.409	Volume: 350.875
Hydrophobic surface: 473.304	Hydrophilic surface: 197.328

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.