MMsINC Database Search


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MMsINC code: MMs02966203

Type: Neutral
Formula: C₂₆H₂₅NO₄S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)cc1)c1ccc(cc1)C(C)(C)
C

InChI:

InChI=1/C26H25NO4S/c1-26(2,3)18-9-12-20(13-10-18)32(30,31)27-19-11-15-23(28)22(16-19)25-21-7-5-4-6-17(21)8-14-24(25)29/h4-16,27-29H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.418 kcal/mol

Physical Properties
Molecular Weight: 447.555 g/mol	logS: -8.64666	SlogP: 6.0163	Reactive groups: 0

Topological Properties
Globularity: 0.137213	Sterimol/B1: 3.79904	Sterimol/B2: 4.76841	Sterimol/B3: 5.47484
Sterimol/B4: 7.35319	Sterimol/L: 15.8776

Surface and Volume Properties
Accessible surface: 664.294	Positive charged surface: 364.433	Negative charged surface: 291.852	Volume: 420.5
Hydrophobic surface: 450.63	Hydrophilic surface: 213.664

Pharmacophoric Properties
Hydrogen bond donors: 3	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.