MMsINC Database Search


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MMsINC code: MMs00698006

Type: Ionized
Formula: C₁₄H₁₅N₂O₄S-

SMILES:

S(C1CC(=O)N(CCCC)C1=O)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C14H16N2O4S/c1-2-3-7-16-11(17)8-10(13(16)18)21-12-9(14(19)20)5-4-6-15-12/h4-6,10H,2-3,7-8H2,1H3,(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9304 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -3.2181	SlogP: 0.4648	Reactive groups: 0

Topological Properties
Globularity: 0.122104	Sterimol/B1: 2.39476	Sterimol/B2: 4.39977	Sterimol/B3: 4.84211
Sterimol/B4: 6.9542	Sterimol/L: 15.1032

Surface and Volume Properties
Accessible surface: 536.605	Positive charged surface: 319.442	Negative charged surface: 217.163	Volume: 273.875
Hydrophobic surface: 333.688	Hydrophilic surface: 202.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00698005
CHEMBRIDGE-ZINC01796241