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MMsINC code: MMs00892949

Type: Neutral
Formula: C₁₃H₁₆N₂O₅S

SMILES:

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

InChI:

InChI=1/C13H16N2O5S/c1-8(13(17)18)14-21(19,20)11-3-4-12-10(7-11)5-6-15(12)9(2)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4268 kcal/mol

Physical Properties
Molecular Weight: 312.346 g/mol	logS: -1.83324	SlogP: 0.34697	Reactive groups: 0

Topological Properties
Globularity: 0.10457	Sterimol/B1: 2.41099	Sterimol/B2: 3.11642	Sterimol/B3: 5.48717
Sterimol/B4: 5.69215	Sterimol/L: 15.0561

Surface and Volume Properties
Accessible surface: 501.288	Positive charged surface: 288.78	Negative charged surface: 212.508	Volume: 266.375
Hydrophobic surface: 279.491	Hydrophilic surface: 221.797

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

MMs00892950
CHEMDIV-ZINC02928246