MMsINC Database Search


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MMsINC code: MMs00059791

Type: Neutral
Formula: C₁₃H₂₁NO₂S

SMILES:

S(=O)(=O)(NC(CC)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C13H21NO2S/c1-6-12(5)14-17(15,16)13-10(3)7-9(2)8-11(13)4/h7-8,12,14H,6H2,1-5H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9554 kcal/mol

Physical Properties
Molecular Weight: 255.382 g/mol	logS: -2.87391	SlogP: 2.68866	Reactive groups: 0

Topological Properties
Globularity: 0.180465	Sterimol/B1: 3.86381	Sterimol/B2: 4.12504	Sterimol/B3: 4.25306
Sterimol/B4: 5.05256	Sterimol/L: 13.8469

Surface and Volume Properties
Accessible surface: 465.717	Positive charged surface: 285.966	Negative charged surface: 179.752	Volume: 252.625
Hydrophobic surface: 375.446	Hydrophilic surface: 90.271

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.