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MMsINC code: MMs03001907

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(NC(CCC(O)=O)C(=O)N(CCC)CCC)c1ccc(cc1)C

InChI:

InChI=1/C18H28N2O5S/c1-4-12-20(13-5-2)18(23)16(10-11-17(21)22)19-26(24,25)15-8-6-14(3)7-9-15/h6-9,16,19H,4-5,10-13H2,1-3H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3323 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -2.90085	SlogP: 2.15532	Reactive groups: 0

Topological Properties
Globularity: 0.227075	Sterimol/B1: 3.67348	Sterimol/B2: 4.14985	Sterimol/B3: 6.10686
Sterimol/B4: 6.9812	Sterimol/L: 16.3851

Surface and Volume Properties
Accessible surface: 646.44	Positive charged surface: 385.702	Negative charged surface: 260.738	Volume: 363.625
Hydrophobic surface: 415.7	Hydrophilic surface: 230.74

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

MMs03001908
PUBCHEM-ZINC03152043