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MMsINC code: MMs00847137

Type: Ionized
Formula: C₁₅H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2c(NC(=O)C=C2C(=O)[O-])cc1

InChI:

InChI=1/C15H16N2O5S/c18-14-9-12(15(19)20)11-8-10(4-5-13(11)16-14)23(21,22)17-6-2-1-3-7-17/h4-5,8-9H,1-3,6-7H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7162 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -3.14878	SlogP: -0.0534	Reactive groups: 0

Topological Properties
Globularity: 0.153378	Sterimol/B1: 2.535	Sterimol/B2: 4.20596	Sterimol/B3: 4.41187
Sterimol/B4: 7.58474	Sterimol/L: 13.7734

Surface and Volume Properties
Accessible surface: 512.15	Positive charged surface: 275.108	Negative charged surface: 237.041	Volume: 284.25
Hydrophobic surface: 288.44	Hydrophilic surface: 223.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00847136
CHEMDIV-ZINC00259516