MMsINC Database Search


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MMsINC code: MMs00434727

Type: Ionized
Formula: C₁₁H₁₄NO₄S-

SMILES:

S(=O)(=O)(NC(CC)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C11H15NO4S/c1-2-10(11(13)14)12-17(15,16)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4188 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -1.95217	SlogP: -0.0991	Reactive groups: 0

Topological Properties
Globularity: 0.0984631	Sterimol/B1: 2.4814	Sterimol/B2: 3.38602	Sterimol/B3: 5.08553
Sterimol/B4: 5.62421	Sterimol/L: 14.0291

Surface and Volume Properties
Accessible surface: 453.494	Positive charged surface: 231.486	Negative charged surface: 222.008	Volume: 227.125
Hydrophobic surface: 296.916	Hydrophilic surface: 156.578

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:

MMs00434726
ASINEX-ZINC05007428