MMsINC Database Search


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MMsINC code: MMs02790637

Type: Neutral
Formula: C₂₄H₃₃NO₄S

SMILES:

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

InChI:

InChI=1/C24H33NO4S/c1-15(2)19-13-20(16(3)4)23(21(14-19)17(5)6)30(27,28)25-22(24(26)29-7)18-11-9-8-10-12-18/h8-17,22,25H,1-7H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.9 kcal/mol

Physical Properties
Molecular Weight: 431.597 g/mol	logS: -7.28511	SlogP: 5.3449	Reactive groups: 0

Topological Properties
Globularity: 0.276207	Sterimol/B1: 4.66681	Sterimol/B2: 5.19303	Sterimol/B3: 5.41222
Sterimol/B4: 7.1588	Sterimol/L: 16.9083

Surface and Volume Properties
Accessible surface: 676.117	Positive charged surface: 440.693	Negative charged surface: 235.424	Volume: 427.875
Hydrophobic surface: 519.701	Hydrophilic surface: 156.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.