MMsINC Database Search


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MMsINC code: MMs01000790

Type: Neutral
Formula: C₂₃H₂₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C23H28N2O3S/c1-22(2,3)17-13-16(14-18(21(17)26)23(4,5)6)25-29(27,28)19-11-7-9-15-10-8-12-24-20(15)19/h7-14,25-26H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.999 kcal/mol

Physical Properties
Molecular Weight: 412.554 g/mol	logS: -6.68557	SlogP: 5.3362	Reactive groups: 0

Topological Properties
Globularity: 0.22054	Sterimol/B1: 2.5231	Sterimol/B2: 4.33237	Sterimol/B3: 4.98148
Sterimol/B4: 9.05303	Sterimol/L: 14.4267

Surface and Volume Properties
Accessible surface: 627.124	Positive charged surface: 386.233	Negative charged surface: 237.711	Volume: 396.625
Hydrophobic surface: 441.034	Hydrophilic surface: 186.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.