MMsINC Database Search


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MMsINC code: MMs01341357

Type: Ionized
Formula: C₁₃H₁₈NO₅S-

SMILES:

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

InChI:

InChI=1/C13H19NO5S/c1-4-9(2)12(13(15)16)14-20(17,18)11-7-5-10(19-3)6-8-11/h5-9,12,14H,4H2,1-3H3,(H,15,16)/p-1/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2753 kcal/mol

Physical Properties
Molecular Weight: 300.355 g/mol	logS: -2.7755	SlogP: 0.1381	Reactive groups: 0

Topological Properties
Globularity: 0.164428	Sterimol/B1: 2.31072	Sterimol/B2: 3.77968	Sterimol/B3: 4.017
Sterimol/B4: 8.89136	Sterimol/L: 13.9405

Surface and Volume Properties
Accessible surface: 505.291	Positive charged surface: 296.57	Negative charged surface: 208.721	Volume: 271.5
Hydrophobic surface: 319.476	Hydrophilic surface: 185.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01341356
ENAMINE-ZINC03269035