MMsINC Database Search


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MMsINC code: MMs02257011

Type: Tautomer
Formula: C₁₁H₁₃NO₂S

SMILES:

S(CC(=O)CC(=O)Nc1ccccc1)C

InChI:

InChI=1/C11H13NO2S/c1-15-8-10(13)7-11(14)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0851 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.79212	SlogP: 1.9473	Reactive groups: 1

Topological Properties
Globularity: 0.0196969	Sterimol/B1: 2.32955	Sterimol/B2: 3.1195	Sterimol/B3: 3.56948
Sterimol/B4: 4.21507	Sterimol/L: 16.1231

Surface and Volume Properties
Accessible surface: 454.685	Positive charged surface: 269.117	Negative charged surface: 185.568	Volume: 214.5
Hydrophobic surface: 351.991	Hydrophilic surface: 102.694

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

MMs02257008
NCID-ZINC01604572