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MMsINC code: MMs00892957

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC(C(O)=O)c1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C18H18N2O5S/c1-12(21)20-10-9-14-11-15(7-8-16(14)20)26(24,25)19-17(18(22)23)13-5-3-2-4-6-13/h2-8,11,17,19H,9-10H2,1H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5156 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.27393	SlogP: 1.79527	Reactive groups: 0

Topological Properties
Globularity: 0.168605	Sterimol/B1: 4.13657	Sterimol/B2: 4.28523	Sterimol/B3: 4.38985
Sterimol/B4: 6.75723	Sterimol/L: 14.6552

Surface and Volume Properties
Accessible surface: 594.005	Positive charged surface: 327.944	Negative charged surface: 266.06	Volume: 328.375
Hydrophobic surface: 410.772	Hydrophilic surface: 183.233

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

MMs00892958
CHEMDIV-ZINC02928256