MMsINC Database Search


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MMsINC code: MMs00203052

Type: Ionized
Formula: C₁₁H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C11H14N2O4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7,12H2,(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1646 kcal/mol

Physical Properties
Molecular Weight: 269.301 g/mol	logS: -1.82799	SlogP: -0.8282	Reactive groups: 0

Topological Properties
Globularity: 0.182564	Sterimol/B1: 3.61974	Sterimol/B2: 3.71155	Sterimol/B3: 4.4267
Sterimol/B4: 4.8887	Sterimol/L: 12.3601

Surface and Volume Properties
Accessible surface: 428.117	Positive charged surface: 247.317	Negative charged surface: 180.8	Volume: 229.625
Hydrophobic surface: 248.871	Hydrophilic surface: 179.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00203051
ASINEX-ZINC00874020