MMsINC Database Search


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MMsINC code: MMs02366875

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1292 kcal/mol

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

Topological Properties
Globularity: 0.268999	Sterimol/B1: 2.29914	Sterimol/B2: 3.72732	Sterimol/B3: 4.13814
Sterimol/B4: 7.6216	Sterimol/L: 11.6222

Surface and Volume Properties
Accessible surface: 425.942	Positive charged surface: 252.099	Negative charged surface: 173.843	Volume: 233.5
Hydrophobic surface: 296.866	Hydrophilic surface: 129.076

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.