MMsINC Database Search


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MMsINC code: MMs02559144

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(C)(C)C)c1cc(ccc1C)C

InChI:

InChI=1/C18H23NO2S/c1-13-6-7-14(2)17(12-13)22(20,21)19-16-10-8-15(9-11-16)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)=71.2574 kcal/mol

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

Topological Properties
Globularity: 0.181864	Sterimol/B1: 2.07373	Sterimol/B2: 4.30243	Sterimol/B3: 4.34936
Sterimol/B4: 8.11056	Sterimol/L: 13.2699

Surface and Volume Properties
Accessible surface: 559.18	Positive charged surface: 331.321	Negative charged surface: 227.859	Volume: 314.375
Hydrophobic surface: 436.423	Hydrophilic surface: 122.757

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.