MMsINC Database Search


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MMsINC code: MMs03252903

Type: Neutral
Formula: C₂₃H₃₃NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C23H33NO2S/c1-15(2)20-13-21(16(3)4)23(22(14-20)17(5)6)27(25,26)24-18(7)19-11-9-8-10-12-19/h8-18,24H,1-7H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.623 kcal/mol

Physical Properties
Molecular Weight: 387.588 g/mol	logS: -7.20415	SlogP: 6.1918	Reactive groups: 0

Topological Properties
Globularity: 0.422237	Sterimol/B1: 4.35871	Sterimol/B2: 4.77732	Sterimol/B3: 5.88424
Sterimol/B4: 7.01946	Sterimol/L: 14.3025

Surface and Volume Properties
Accessible surface: 642.144	Positive charged surface: 403.106	Negative charged surface: 239.038	Volume: 401.25
Hydrophobic surface: 472.124	Hydrophilic surface: 170.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.