MMsINC Database Search


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MMsINC code: MMs03440141

Type: Tautomer
Formula: C₁₂H₁₅NO₂S

SMILES:

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

InChI:

InChI=1/C12H15NO2S/c1-2-16-9-11(14)8-12(15)13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4526 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -3.11933	SlogP: 2.3374	Reactive groups: 1

Topological Properties
Globularity: 0.0186231	Sterimol/B1: 2.48647	Sterimol/B2: 3.14055	Sterimol/B3: 3.23723
Sterimol/B4: 4.51733	Sterimol/L: 17.3886

Surface and Volume Properties
Accessible surface: 491.46	Positive charged surface: 311.189	Negative charged surface: 180.27	Volume: 231.125
Hydrophobic surface: 366.322	Hydrophilic surface: 125.138

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:

MMs03440138
PUBCHEM-ZINC05908885