MMsINC Database Search


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MMsINC code: MMs01072186

Type: Neutral
Formula: C₁₁H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(C)C)N(C)C

InChI:

InChI=1/C11H18N2O2S/c1-9(2)10-5-7-11(8-6-10)12-16(14,15)13(3)4/h5-9,12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.03935 kcal/mol

Physical Properties
Molecular Weight: 242.343 g/mol	logS: -2.50009	SlogP: 2.0283	Reactive groups: 0

Topological Properties
Globularity: 0.141038	Sterimol/B1: 3.39967	Sterimol/B2: 3.59573	Sterimol/B3: 4.16305
Sterimol/B4: 4.67221	Sterimol/L: 13.3128

Surface and Volume Properties
Accessible surface: 450.604	Positive charged surface: 319.44	Negative charged surface: 131.164	Volume: 234.875
Hydrophobic surface: 333.456	Hydrophilic surface: 117.148

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.