MMsINC Database Search


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MMsINC code: MMs00059766

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1ccccc1

InChI:

InChI=1/C12H17NO2S/c1-11-6-5-9-13(10-11)16(14,15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4716 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.25436	SlogP: 2.1072	Reactive groups: 0

Topological Properties
Globularity: 0.243033	Sterimol/B1: 2.34202	Sterimol/B2: 3.26302	Sterimol/B3: 5.05533
Sterimol/B4: 6.10706	Sterimol/L: 11.4486

Surface and Volume Properties
Accessible surface: 435.799	Positive charged surface: 272.627	Negative charged surface: 163.171	Volume: 228
Hydrophobic surface: 357.35	Hydrophilic surface: 78.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.