MMsINC Database Search


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MMsINC code: MMs01670867

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(NCc1ccncc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H12N2O4S/c16-13(17)11-2-1-3-12(8-11)20(18,19)15-9-10-4-6-14-7-5-10/h1-8,15H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3993 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.96247	SlogP: 0.19	Reactive groups: 0

Topological Properties
Globularity: 0.10288	Sterimol/B1: 2.32591	Sterimol/B2: 3.28224	Sterimol/B3: 5.77308
Sterimol/B4: 5.95744	Sterimol/L: 14.5531

Surface and Volume Properties
Accessible surface: 491.024	Positive charged surface: 258.582	Negative charged surface: 232.442	Volume: 250.375
Hydrophobic surface: 298.246	Hydrophilic surface: 192.778

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

search links for this molecule:

Parent related molecule:

MMs01670866
ENAMINE-ZINC06549996