MMsINC Database Search


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MMsINC code: MMs03212644

Type: Ionized
Formula: C₉H₁₁N₂O₅S-

SMILES:

S(=O)(=O)(NC)c1c(OC)c(ccc1N)C(=O)[O-]

InChI:

InChI=1/C9H12N2O5S/c1-11-17(14,15)8-6(10)4-3-5(9(12)13)7(8)16-2/h3-4,11H,10H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0082 kcal/mol

Physical Properties
Molecular Weight: 259.262 g/mol	logS: -1.22397	SlogP: -1.451	Reactive groups: 0

Topological Properties
Globularity: 0.297546	Sterimol/B1: 2.15709	Sterimol/B2: 3.06395	Sterimol/B3: 5.54461
Sterimol/B4: 6.50476	Sterimol/L: 10.7752

Surface and Volume Properties
Accessible surface: 410.789	Positive charged surface: 242.77	Negative charged surface: 168.019	Volume: 211.75
Hydrophobic surface: 213.765	Hydrophilic surface: 197.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03212643
PUBCHEM-ZINC05140947