MMsINC Database Search


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MMsINC code: MMs01228786

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H23NO2S/c1-13-6-11-17(14(2)12-13)19-22(20,21)16-9-7-15(8-10-16)18(3,4)5/h6-12,19H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3718 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -5.70069	SlogP: 4.40174	Reactive groups: 0

Topological Properties
Globularity: 0.181922	Sterimol/B1: 2.11509	Sterimol/B2: 4.29359	Sterimol/B3: 4.58048
Sterimol/B4: 8.81291	Sterimol/L: 14.1497

Surface and Volume Properties
Accessible surface: 556.409	Positive charged surface: 326.811	Negative charged surface: 229.598	Volume: 314
Hydrophobic surface: 432.483	Hydrophilic surface: 123.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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.