MMsINC Database Search


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MMsINC code: MMs00906384

Type: Neutral
Formula: C₂₆H₂₈FNO₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)c1ccc(cc1)CC(OC)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H28FNO4S/c1-26(2,3)21-11-15-23(16-12-21)33(30,31)28(18-20-7-5-6-8-24(20)27)22-13-9-19(10-14-22)17-25(29)32-4/h5-16H,17-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.18 kcal/mol

Physical Properties
Molecular Weight: 469.577 g/mol	logS: -7.64796	SlogP: 5.50057	Reactive groups: 1

Topological Properties
Globularity: 0.0768344	Sterimol/B1: 3.60605	Sterimol/B2: 4.47405	Sterimol/B3: 4.78208
Sterimol/B4: 8.19133	Sterimol/L: 18.2533

Surface and Volume Properties
Accessible surface: 740.586	Positive charged surface: 478.282	Negative charged surface: 262.303	Volume: 445
Hydrophobic surface: 610.94	Hydrophilic surface: 129.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.