MMsINC Database Search


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MMsINC code: MMs02520106

Type: Neutral
Formula: C₁₂H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C(C)C)N(C)C

InChI:

InChI=1/C12H20N2O2S/c1-11(2)14(17(15,16)13(3)4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5835 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -1.66977	SlogP: 1.9698	Reactive groups: 0

Topological Properties
Globularity: 0.141193	Sterimol/B1: 2.99576	Sterimol/B2: 3.10002	Sterimol/B3: 4.24992
Sterimol/B4: 6.47903	Sterimol/L: 13.0766

Surface and Volume Properties
Accessible surface: 453.052	Positive charged surface: 311.555	Negative charged surface: 141.497	Volume: 252.875
Hydrophobic surface: 370.597	Hydrophilic surface: 82.455

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.