MMsINC Database Search


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MMsINC code: MMs01556095

Type: Neutral
Formula: C₂₁H₂₄FNO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCCCOc1ccc(F)cc1)=O

InChI:

InChI=1/C21H24FNO5S/c22-18-7-9-19(10-8-18)27-15-4-16-28-21(24)17-5-11-20(12-6-17)29(25,26)23-13-2-1-3-14-23/h5-12H,1-4,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4868 kcal/mol

Physical Properties
Molecular Weight: 421.489 g/mol	logS: -4.77579	SlogP: 3.6262	Reactive groups: 0

Topological Properties
Globularity: 0.0252779	Sterimol/B1: 2.42823	Sterimol/B2: 3.9784	Sterimol/B3: 4.12218
Sterimol/B4: 6.93706	Sterimol/L: 23.3446

Surface and Volume Properties
Accessible surface: 705.28	Positive charged surface: 430.144	Negative charged surface: 275.136	Volume: 382
Hydrophobic surface: 609.864	Hydrophilic surface: 95.416

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.