MMsINC Database Search


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MMsINC code: MMs01379909

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H12N2O4S/c16-13(17)11-4-1-5-12(7-11)20(18,19)15-9-10-3-2-6-14-8-10/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)=14.9414 kcal/mol

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

Topological Properties
Globularity: 0.0960214	Sterimol/B1: 2.22493	Sterimol/B2: 4.57292	Sterimol/B3: 5.47251
Sterimol/B4: 5.86487	Sterimol/L: 13.4182

Surface and Volume Properties
Accessible surface: 480.672	Positive charged surface: 238.581	Negative charged surface: 242.091	Volume: 248.75
Hydrophobic surface: 291.278	Hydrophilic surface: 189.394

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:

MMs01379908
ENAMINE-ZINC03336142