MMsINC Database Search


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MMsINC code: MMs01330971

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C19H23NO2S/c1-12-10-13(2)16(5)19(15(12)4)23(21,22)20-14(3)11-17-8-6-7-9-18(17)20/h6-10,14H,11H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.249 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.90216	SlogP: 4.06015	Reactive groups: 0

Topological Properties
Globularity: 0.162802	Sterimol/B1: 3.43779	Sterimol/B2: 3.50582	Sterimol/B3: 4.46076
Sterimol/B4: 6.48874	Sterimol/L: 14.5811

Surface and Volume Properties
Accessible surface: 528.787	Positive charged surface: 314.519	Negative charged surface: 214.269	Volume: 319.5
Hydrophobic surface: 479.764	Hydrophilic surface: 49.023

Pharmacophoric Properties
Hydrogen bond donors: 0	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.