MMsINC Database Search


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MMsINC code: MMs01262737

Type: Ionized
Formula: C₁₀H₁₁N₂O₅S-

SMILES:

S(=O)(=O)(NC)c1ccc(cc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C10H12N2O5S/c1-11-18(16,17)8-4-2-7(3-5-8)10(15)12-6-9(13)14/h2-5,11H,6H2,1H3,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3132 kcal/mol

Physical Properties
Molecular Weight: 271.273 g/mol	logS: -1.62528	SlogP: -1.9256	Reactive groups: 0

Topological Properties
Globularity: 0.0705595	Sterimol/B1: 2.13847	Sterimol/B2: 2.70931	Sterimol/B3: 4.90827
Sterimol/B4: 5.47283	Sterimol/L: 14.6654

Surface and Volume Properties
Accessible surface: 466.716	Positive charged surface: 250.324	Negative charged surface: 216.392	Volume: 223.375
Hydrophobic surface: 235.578	Hydrophilic surface: 231.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01262736
ENAMINE-ZINC02631671