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MMsINC code: MMs01317065

Type: Neutral
Formula: C₁₄H₁₆N₂O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6488 kcal/mol

Physical Properties
Molecular Weight: 324.357 g/mol	logS: -2.7886	SlogP: 1.1372	Reactive groups: 0

Topological Properties
Globularity: 0.0994617	Sterimol/B1: 2.3019	Sterimol/B2: 3.14641	Sterimol/B3: 5.48373
Sterimol/B4: 6.70062	Sterimol/L: 14.3806

Surface and Volume Properties
Accessible surface: 499.935	Positive charged surface: 283.989	Negative charged surface: 215.945	Volume: 278.125
Hydrophobic surface: 255.557	Hydrophilic surface: 244.378

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01317066
ENAMINE-ZINC03227425