MMsINC Database Search


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MMsINC code: MMs01398749

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

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

InChI:

InChI=1/C12H19NO2S/c1-4-5-8-13-16(14,15)12-7-6-10(2)11(3)9-12/h6-7,9,13H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0068 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -3.2149	SlogP: 2.38184	Reactive groups: 0

Topological Properties
Globularity: 0.105322	Sterimol/B1: 2.85133	Sterimol/B2: 2.90449	Sterimol/B3: 4.99552
Sterimol/B4: 6.60026	Sterimol/L: 14.3955

Surface and Volume Properties
Accessible surface: 485.25	Positive charged surface: 301.926	Negative charged surface: 183.324	Volume: 237.625
Hydrophobic surface: 378.141	Hydrophilic surface: 107.109

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.