MMsINC Database Search


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MMsINC code: MMs00877869

Type: Neutral
Formula: C₁₇H₂₇NO₂S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C17H27NO2S/c1-13(2)12-15-8-10-16(11-9-15)21(19,20)18-17-7-5-4-6-14(17)3/h8-11,13-14,17-18H,4-7,12H2,1-3H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0359 kcal/mol

Physical Properties
Molecular Weight: 309.474 g/mol	logS: -4.91535	SlogP: 3.74207	Reactive groups: 0

Topological Properties
Globularity: 0.0855957	Sterimol/B1: 2.50914	Sterimol/B2: 3.45936	Sterimol/B3: 4.14828
Sterimol/B4: 6.65441	Sterimol/L: 16.6187

Surface and Volume Properties
Accessible surface: 544.363	Positive charged surface: 362.996	Negative charged surface: 181.367	Volume: 313.125
Hydrophobic surface: 426.496	Hydrophilic surface: 117.867

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

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.