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MMsINC code: MMs00892987

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(O)=O)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C17H24N2O5S/c1-4-16(20)19-8-7-12-10-13(5-6-15(12)19)25(23,24)18-14(17(21)22)9-11(2)3/h5-6,10-11,14,18H,4,7-9H2,1-3H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.62 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -3.26722	SlogP: 1.76327	Reactive groups: 0

Topological Properties
Globularity: 0.0740041	Sterimol/B1: 3.4284	Sterimol/B2: 3.93975	Sterimol/B3: 4.886
Sterimol/B4: 5.0871	Sterimol/L: 18.5536

Surface and Volume Properties
Accessible surface: 600.172	Positive charged surface: 388.718	Negative charged surface: 211.454	Volume: 335.875
Hydrophobic surface: 377.964	Hydrophilic surface: 222.208

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00892988
CHEMDIV-ZINC02928301