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MMsINC code: MMs01317066

Type: Ionized
Formula: C₁₄H₁₅N₂O₅S-

SMILES:

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

InChI:

InChI=1/C14H16N2O5S/c1-3-16(4-2)22(20,21)9-5-6-12-10(7-9)11(14(18)19)8-13(17)15-12/h5-8H,3-4H2,1-2H3,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1172 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -3.04905	SlogP: -0.1975	Reactive groups: 0

Topological Properties
Globularity: 0.136275	Sterimol/B1: 2.32153	Sterimol/B2: 3.20048	Sterimol/B3: 5.85638
Sterimol/B4: 6.53324	Sterimol/L: 14.0433

Surface and Volume Properties
Accessible surface: 494.808	Positive charged surface: 255.935	Negative charged surface: 238.873	Volume: 278.875
Hydrophobic surface: 245.087	Hydrophilic surface: 249.721

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:

MMs01317065
ENAMINE-ZINC03227425