MMsINC Database Search


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MMsINC code: MMs03291172

Type: Ionized
Formula: C₁₁H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(N(C)C)NC(C(O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C11H16N2O5S/c1-13(2)19(17,18)12-9(11(15)16)10(14)8-6-4-3-5-7-8/h3-7,9-10,12,14H,1-2H3,(H,15,16)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.77379 kcal/mol

Physical Properties
Molecular Weight: 287.316 g/mol	logS: -0.99352	SlogP: -1.67	Reactive groups: 0

Topological Properties
Globularity: 0.187707	Sterimol/B1: 3.29311	Sterimol/B2: 3.84779	Sterimol/B3: 4.50268
Sterimol/B4: 5.13994	Sterimol/L: 13.2603

Surface and Volume Properties
Accessible surface: 461.657	Positive charged surface: 260.327	Negative charged surface: 201.33	Volume: 247.125
Hydrophobic surface: 309.469	Hydrophilic surface: 152.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03291171
PUBCHEM-ZINC05509110