MMsINC Database Search


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MMsINC code: MMs00476248

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)N1CCC(CC1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H26N2O5S/c1-12(2)16(17(21)20-10-8-14(9-11-20)18(22)23)19-26(24,25)15-6-4-13(3)5-7-15/h4-7,12,14,16,19H,8-11H2,1-3H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5874 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -2.79881	SlogP: 1.62112	Reactive groups: 0

Topological Properties
Globularity: 0.164646	Sterimol/B1: 2.11933	Sterimol/B2: 3.45104	Sterimol/B3: 4.25911
Sterimol/B4: 9.18115	Sterimol/L: 14.7948

Surface and Volume Properties
Accessible surface: 600.295	Positive charged surface: 368.55	Negative charged surface: 231.745	Volume: 352.125
Hydrophobic surface: 397.176	Hydrophilic surface: 203.119

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

MMs00476249
AURORAFEINCHEMIE-ZINC05577208