MMsINC Database Search


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MMsINC code: MMs02686782

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)CC

InChI:

InChI=1/C12H19NO2S/c1-4-11-7-9-12(10-8-11)16(14,15)13(5-2)6-3/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9806 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -2.942	SlogP: 2.27947	Reactive groups: 0

Topological Properties
Globularity: 0.0927435	Sterimol/B1: 3.41512	Sterimol/B2: 3.55824	Sterimol/B3: 4.05931
Sterimol/B4: 5.03207	Sterimol/L: 14.2014

Surface and Volume Properties
Accessible surface: 458.22	Positive charged surface: 287.09	Negative charged surface: 171.13	Volume: 239.75
Hydrophobic surface: 340.486	Hydrophilic surface: 117.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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.