MMsINC Database Search


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MMsINC code: MMs01382626

Type: Ionized
Formula: C₁₁H₁₃N₂O₅S-

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C11H14N2O5S/c1-13(2)19(17,18)9-5-3-4-8(6-9)11(16)12-7-10(14)15/h3-6H,7H2,1-2H3,(H,12,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5639 kcal/mol

Physical Properties
Molecular Weight: 285.3 g/mol	logS: -1.70086	SlogP: -1.5834	Reactive groups: 0

Topological Properties
Globularity: 0.0664915	Sterimol/B1: 2.19908	Sterimol/B2: 2.53985	Sterimol/B3: 4.66592
Sterimol/B4: 6.83316	Sterimol/L: 15.1994

Surface and Volume Properties
Accessible surface: 479.368	Positive charged surface: 272.959	Negative charged surface: 206.409	Volume: 243.75
Hydrophobic surface: 276.995	Hydrophilic surface: 202.373

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:

MMs01382625
ENAMINE-ZINC03340128