MMsINC Database Search


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MMsINC code: MMs02936083

Type: Ionized
Formula: C₁₂H₁₇N₂O₃S-

SMILES:

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

InChI:

InChI=1/C12H18N2O3S/c1-4-12(2,3)11(15)14-9-5-7-10(8-6-9)18(13,16)17/h5-8H,4H2,1-3H3,(H3,13,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1723 kcal/mol

Physical Properties
Molecular Weight: 269.345 g/mol	logS: -2.96586	SlogP: 2.0329	Reactive groups: 0

Topological Properties
Globularity: 0.0586575	Sterimol/B1: 3.1121	Sterimol/B2: 3.55909	Sterimol/B3: 3.74405
Sterimol/B4: 4.41662	Sterimol/L: 15.5933

Surface and Volume Properties
Accessible surface: 492.732	Positive charged surface: 256.54	Negative charged surface: 236.193	Volume: 249.75
Hydrophobic surface: 314.687	Hydrophilic surface: 178.045

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 0

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:

MMs02936082
PUBCHEM-ZINC02843963