MMsINC Database Search


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MMsINC code: MMs01694511

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(NCCC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H19NO2S/c1-4-9-13-16(14,15)12-7-5-11(6-8-12)10(2)3/h5-8,10,13H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.06076 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -3.2562	SlogP: 2.4983	Reactive groups: 0

Topological Properties
Globularity: 0.0916163	Sterimol/B1: 2.11566	Sterimol/B2: 3.32292	Sterimol/B3: 3.84332
Sterimol/B4: 7.28349	Sterimol/L: 14.1326

Surface and Volume Properties
Accessible surface: 479.538	Positive charged surface: 303.041	Negative charged surface: 176.497	Volume: 240
Hydrophobic surface: 333.957	Hydrophilic surface: 145.581

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.