MMsINC Database Search


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MMsINC code: MMs01687976

Type: Neutral
Formula: C₁₃H₂₁NO₂S

SMILES:

S(=O)(=O)(NC(CCC)C)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.216 kcal/mol

Physical Properties
Molecular Weight: 255.382 g/mol	logS: -3.22866	SlogP: 2.77034	Reactive groups: 0

Topological Properties
Globularity: 0.129315	Sterimol/B1: 3.76971	Sterimol/B2: 4.18122	Sterimol/B3: 4.1972
Sterimol/B4: 5.39025	Sterimol/L: 14.0116

Surface and Volume Properties
Accessible surface: 479.836	Positive charged surface: 302.607	Negative charged surface: 177.229	Volume: 257.125
Hydrophobic surface: 378.011	Hydrophilic surface: 101.825

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.