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MMsINC code: MMs02006673

Type: Ionized
Formula: C₁₆H₁₃N₂O₆S-

SMILES:

S(=O)(=O)(N(Cc1occc1)C)c1cc2c(NC=C(C(=O)[O-])C2=O)cc1

InChI:

InChI=1/C16H14N2O6S/c1-18(9-10-3-2-6-24-10)25(22,23)11-4-5-14-12(7-11)15(19)13(8-17-14)16(20)21/h2-8H,9H2,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6796 kcal/mol

Physical Properties
Molecular Weight: 361.354 g/mol	logS: -3.60657	SlogP: 0.6087	Reactive groups: 1

Topological Properties
Globularity: 0.0866784	Sterimol/B1: 2.3673	Sterimol/B2: 3.96465	Sterimol/B3: 4.84594
Sterimol/B4: 6.34426	Sterimol/L: 17.5382

Surface and Volume Properties
Accessible surface: 560.394	Positive charged surface: 259.95	Negative charged surface: 300.444	Volume: 303.375
Hydrophobic surface: 334.783	Hydrophilic surface: 225.611

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:

MMs02006672
IFLAB-ZINC03907411