MMsINC Database Search


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MMsINC code: MMs01262736

Type: Neutral
Formula: C₁₀H₁₂N₂O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9433 kcal/mol

Physical Properties
Molecular Weight: 272.281 g/mol	logS: -1.36483	SlogP: -0.5909	Reactive groups: 0

Topological Properties
Globularity: 0.0480277	Sterimol/B1: 2.24806	Sterimol/B2: 2.39609	Sterimol/B3: 4.67046
Sterimol/B4: 5.98723	Sterimol/L: 14.6756

Surface and Volume Properties
Accessible surface: 472.144	Positive charged surface: 276.974	Negative charged surface: 195.17	Volume: 224.625
Hydrophobic surface: 231.635	Hydrophilic surface: 240.509

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01262737
ENAMINE-ZINC02631671