MMsINC Database Search


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MMsINC code: MMs02317313

Type: Ionized
Formula: C₁₃H₁₄NO₄S-

SMILES:

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

InChI:

InChI=1/C13H15NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9066 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -3.11789	SlogP: -0.1429	Reactive groups: 0

Topological Properties
Globularity: 0.0386961	Sterimol/B1: 2.48885	Sterimol/B2: 2.54389	Sterimol/B3: 3.93114
Sterimol/B4: 7.24948	Sterimol/L: 16.0746

Surface and Volume Properties
Accessible surface: 519.708	Positive charged surface: 266.842	Negative charged surface: 252.866	Volume: 257.75
Hydrophobic surface: 335.493	Hydrophilic surface: 184.215

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:

MMs02317312
NCID-ZINC01683752