MMsINC Database Search


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MMsINC code: MMs01291500

Type: Ionized
Formula: C₁₂H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(NC(CCC(=O)N)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C12H16N2O5S/c1-8-2-4-9(5-3-8)20(18,19)14-10(12(16)17)6-7-11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4876 kcal/mol

Physical Properties
Molecular Weight: 299.327 g/mol	logS: -2.31532	SlogP: -1.34268	Reactive groups: 0

Topological Properties
Globularity: 0.171357	Sterimol/B1: 3.38851	Sterimol/B2: 4.18669	Sterimol/B3: 5.04841
Sterimol/B4: 5.76724	Sterimol/L: 12.9733

Surface and Volume Properties
Accessible surface: 476.986	Positive charged surface: 245.144	Negative charged surface: 231.842	Volume: 257.75
Hydrophobic surface: 230.74	Hydrophilic surface: 246.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01291499
ENAMINE-ZINC03155666