MMsINC Database Search


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MMsINC code: MMs02378822

Type: Neutral
Formula: C₁₃H₁₅NO₂S

SMILES:

S1CC(=O)NC(=O)C1(Cc1ccccc1)CC

InChI:

InChI=1/C13H15NO2S/c1-2-13(8-10-6-4-3-5-7-10)12(16)14-11(15)9-17-13/h3-7H,2,8-9H2,1H3,(H,14,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6532 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.64949	SlogP: 1.76747	Reactive groups: 0

Topological Properties
Globularity: 0.160813	Sterimol/B1: 2.35837	Sterimol/B2: 2.44991	Sterimol/B3: 4.85835
Sterimol/B4: 6.68034	Sterimol/L: 12.4091

Surface and Volume Properties
Accessible surface: 425.901	Positive charged surface: 241.06	Negative charged surface: 184.841	Volume: 234.25
Hydrophobic surface: 284.762	Hydrophilic surface: 141.139

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

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Ions/Tautomers related molecules: no related molecules available.