MMsINC Database Search


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MMsINC code: MMs00847592

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

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

InChI:

InChI=1/C13H19NO4S/c1-4-10(3)12(13(15)16)14-19(17,18)11-7-5-9(2)6-8-11/h5-8,10,12,14H,4H2,1-3H3,(H,15,16)/p-1/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7036 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -3.19904	SlogP: 0.43792	Reactive groups: 0

Topological Properties
Globularity: 0.116833	Sterimol/B1: 2.51565	Sterimol/B2: 4.03768	Sterimol/B3: 5.31689
Sterimol/B4: 5.44194	Sterimol/L: 14.6083

Surface and Volume Properties
Accessible surface: 490.562	Positive charged surface: 267.749	Negative charged surface: 222.813	Volume: 262.875
Hydrophobic surface: 330.304	Hydrophilic surface: 160.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00847591
CHEMDIV-ZINC00261887