MMsINC Database Search


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MMsINC code: MMs01820749

Type: Neutral
Formula: C₁₆H₂₃NOS

SMILES:

S(Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)C#N

InChI:

InChI=1/C16H23NOS/c1-15(2,3)12-7-11(9-19-10-17)8-13(14(12)18)16(4,5)6/h7-8,18H,9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3767 kcal/mol

Physical Properties
Molecular Weight: 277.432 g/mol	logS: -5.83396	SlogP: 4.96788	Reactive groups: 0

Topological Properties
Globularity: 0.170176	Sterimol/B1: 3.46469	Sterimol/B2: 3.75551	Sterimol/B3: 4.19745
Sterimol/B4: 8.88511	Sterimol/L: 12.1959

Surface and Volume Properties
Accessible surface: 531.466	Positive charged surface: 322.7	Negative charged surface: 208.766	Volume: 294.5
Hydrophobic surface: 288.054	Hydrophilic surface: 243.412

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.