MMsINC Database Search


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MMsINC code: MMs02643212

Type: Ionized
Formula: C₁₃H₁₅N₂O₄S-

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]cc2C(=O)[O-])cc1

InChI:

InChI=1/C13H16N2O4S/c1-3-15(4-2)20(18,19)9-5-6-12-10(7-9)11(8-14-12)13(16)17/h5-8,14H,3-4H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7834 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -2.47261	SlogP: 0.5619	Reactive groups: 0

Topological Properties
Globularity: 0.143027	Sterimol/B1: 2.32989	Sterimol/B2: 2.77768	Sterimol/B3: 5.75345
Sterimol/B4: 6.64049	Sterimol/L: 13.2456

Surface and Volume Properties
Accessible surface: 477.699	Positive charged surface: 249.716	Negative charged surface: 224.979	Volume: 260.625
Hydrophobic surface: 242.303	Hydrophilic surface: 235.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02643211
PUBCHEM-ZINC00235682