MMsINC Database Search


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MMsINC code: MMs01325247

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C18H21NO2S/c1-12-11-13(2)15(4)18(14(12)3)22(20,21)19-10-9-16-7-5-6-8-17(16)19/h5-8,11H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.374 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.57495	SlogP: 3.67165	Reactive groups: 0

Topological Properties
Globularity: 0.152184	Sterimol/B1: 2.43764	Sterimol/B2: 2.81866	Sterimol/B3: 5.34632
Sterimol/B4: 6.95401	Sterimol/L: 13.0509

Surface and Volume Properties
Accessible surface: 515.584	Positive charged surface: 298.867	Negative charged surface: 216.717	Volume: 301.625
Hydrophobic surface: 473.708	Hydrophilic surface: 41.876

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

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.