MMsINC Database Search


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MMsINC code: MMs01533160

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C13H19NO4S/c1-8(2)12(13(15)16)14-19(17,18)11-6-5-9(3)10(4)7-11/h5-8,12,14H,1-4H3,(H,15,16)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.812 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -3.15774	SlogP: 0.35624	Reactive groups: 0

Topological Properties
Globularity: 0.158234	Sterimol/B1: 3.22031	Sterimol/B2: 3.87162	Sterimol/B3: 5.1183
Sterimol/B4: 5.20133	Sterimol/L: 13.6176

Surface and Volume Properties
Accessible surface: 490.199	Positive charged surface: 268.248	Negative charged surface: 221.952	Volume: 261.375
Hydrophobic surface: 330.385	Hydrophilic surface: 159.814

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:

MMs01533159
ENAMINE-ZINC04200401