MMsINC Database Search


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MMsINC code: MMs01602352

Type: Neutral
Formula: C₁₄H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(CC)C)C=1CCc2c(C=1)cccc2

InChI:

InChI=1/C14H19NO2S/c1-3-11(2)15-18(16,17)14-9-8-12-6-4-5-7-13(12)10-14/h4-7,10-11,15H,3,8-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.752 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -2.66025	SlogP: 2.69157	Reactive groups: 0

Topological Properties
Globularity: 0.200364	Sterimol/B1: 2.51778	Sterimol/B2: 3.78288	Sterimol/B3: 4.88513
Sterimol/B4: 6.70655	Sterimol/L: 13.3377

Surface and Volume Properties
Accessible surface: 474.063	Positive charged surface: 284.779	Negative charged surface: 189.284	Volume: 258.5
Hydrophobic surface: 363.516	Hydrophilic surface: 110.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.