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MMsINC code: MMs02682223

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1cc2c(ncc(C(O)=O)c2O)cc1

InChI:

InChI=1/C16H18N2O5S/c1-10-4-2-3-7-18(10)24(22,23)11-5-6-14-12(8-11)15(19)13(9-17-14)16(20)21/h5-6,8-10H,2-4,7H2,1H3,(H,17,19)(H,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0568 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -2.57579	SlogP: 2.2017	Reactive groups: 0

Topological Properties
Globularity: 0.0663713	Sterimol/B1: 2.47821	Sterimol/B2: 3.47156	Sterimol/B3: 4.32587
Sterimol/B4: 7.14496	Sterimol/L: 16.0324

Surface and Volume Properties
Accessible surface: 537.015	Positive charged surface: 346.394	Negative charged surface: 185.034	Volume: 298.125
Hydrophobic surface: 332.664	Hydrophilic surface: 204.351

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02682224
PUBCHEM-ZINC00426005