MMsINC Database Search


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MMsINC code: MMs01374028

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(NC1CCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C13H19NO2S/c1-10-7-8-13(9-11(10)2)17(15,16)14-12-5-3-4-6-12/h7-9,12,14H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6024 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -3.12662	SlogP: 2.52434	Reactive groups: 0

Topological Properties
Globularity: 0.139358	Sterimol/B1: 2.71029	Sterimol/B2: 3.82133	Sterimol/B3: 5.24398
Sterimol/B4: 5.31367	Sterimol/L: 13.7367

Surface and Volume Properties
Accessible surface: 477.367	Positive charged surface: 295.994	Negative charged surface: 181.373	Volume: 246.75
Hydrophobic surface: 403.915	Hydrophilic surface: 73.452

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

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Ions/Tautomers related molecules: no related molecules available.