MMsINC Database Search


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MMsINC code: MMs03150674

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC(C(C)C)CC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C13H19NO4S/c1-9(2)12(8-13(15)16)14-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.1591 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -2.56574	SlogP: 0.43792	Reactive groups: 0

Topological Properties
Globularity: 0.152031	Sterimol/B1: 2.76399	Sterimol/B2: 3.84212	Sterimol/B3: 5.10135
Sterimol/B4: 5.80892	Sterimol/L: 13.9452

Surface and Volume Properties
Accessible surface: 480.188	Positive charged surface: 266.962	Negative charged surface: 213.225	Volume: 262.5
Hydrophobic surface: 317.451	Hydrophilic surface: 162.737

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:

MMs03150673
PUBCHEM-ZINC04668562