MMsINC Database Search


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MMsINC code: MMs01349537

Type: Neutral
Formula: C₂₁H₂₄FNO₅S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(C(OCc2ccc(F)cc2)=O)c(OC)cc1

InChI:

InChI=1/C21H24FNO5S/c1-27-20-11-10-18(29(25,26)23-12-4-2-3-5-13-23)14-19(20)21(24)28-15-16-6-8-17(22)9-7-16/h6-11,14H,2-5,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8145 kcal/mol

Physical Properties
Molecular Weight: 421.489 g/mol	logS: -4.74935	SlogP: 4.0224	Reactive groups: 0

Topological Properties
Globularity: 0.0748819	Sterimol/B1: 2.18153	Sterimol/B2: 3.04798	Sterimol/B3: 4.53557
Sterimol/B4: 12.2926	Sterimol/L: 15.2733

Surface and Volume Properties
Accessible surface: 679.804	Positive charged surface: 432.545	Negative charged surface: 247.259	Volume: 377.625
Hydrophobic surface: 592.98	Hydrophilic surface: 86.824

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.