MMsINC Database Search


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MMsINC code: MMs01376243

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1C(C)(C)C)c1ccc(cc1C)C

InChI:

InChI=1/C18H23NO2S/c1-13-10-11-17(14(2)12-13)22(20,21)19-16-9-7-6-8-15(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)=89.9907 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -5.38724	SlogP: 4.40174	Reactive groups: 0

Topological Properties
Globularity: 0.120044	Sterimol/B1: 3.67901	Sterimol/B2: 4.08451	Sterimol/B3: 4.60807
Sterimol/B4: 5.64034	Sterimol/L: 14.8634

Surface and Volume Properties
Accessible surface: 533.461	Positive charged surface: 306.13	Negative charged surface: 227.331	Volume: 313.25
Hydrophobic surface: 440.285	Hydrophilic surface: 93.176

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.