MMsINC Database Search


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MMsINC code: MMs02279278

Type: Ionized
Formula: C₁₂H₁₄NO₄S-

SMILES:

S(CC(NC(OCc1ccccc1)=O)C(=O)[O-])C

InChI:

InChI=1/C12H15NO4S/c1-18-8-10(11(14)15)13-12(16)17-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8519 kcal/mol

Physical Properties
Molecular Weight: 268.313 g/mol	logS: -2.856	SlogP: 0.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0766112	Sterimol/B1: 2.38997	Sterimol/B2: 3.71058	Sterimol/B3: 3.97502
Sterimol/B4: 7.20989	Sterimol/L: 14.9879

Surface and Volume Properties
Accessible surface: 512.676	Positive charged surface: 276.061	Negative charged surface: 236.615	Volume: 246.25
Hydrophobic surface: 344.44	Hydrophilic surface: 168.236

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

MMs02279277
NCID-ZINC01635539