MMsINC Database Search


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MMsINC code: MMs02886620

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

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

InChI:

InChI=1/C10H13NO4S/c11-9(10(12)13)7-16(14,15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2439 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -1.41726	SlogP: -1.055	Reactive groups: 0

Topological Properties
Globularity: 0.0700204	Sterimol/B1: 2.8149	Sterimol/B2: 3.56119	Sterimol/B3: 3.61615
Sterimol/B4: 3.87038	Sterimol/L: 13.9959

Surface and Volume Properties
Accessible surface: 429.64	Positive charged surface: 215.074	Negative charged surface: 214.566	Volume: 210
Hydrophobic surface: 256.551	Hydrophilic surface: 173.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02886619
PUBCHEM-ZINC02387136