MMsINC Database Search


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MMsINC code: MMs01201656

Type: Neutral
Formula: C₂₁H₂₆FNO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1ccccc1F)C(CC)C)(=O)(=O)C(C)C

InChI:

InChI=1/C21H26FNO4S/c1-5-16(4)23(21(24)19-8-6-7-9-20(19)22)14-17-10-12-18(13-11-17)27-28(25,26)15(2)3/h6-13,15-16H,5,14H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.75 kcal/mol

Physical Properties
Molecular Weight: 407.506 g/mol	logS: -5.27198	SlogP: 4.65	Reactive groups: 0

Topological Properties
Globularity: 0.102203	Sterimol/B1: 2.41669	Sterimol/B2: 3.54223	Sterimol/B3: 5.0088
Sterimol/B4: 8.67865	Sterimol/L: 16.3412

Surface and Volume Properties
Accessible surface: 623.631	Positive charged surface: 353.75	Negative charged surface: 269.881	Volume: 375.125
Hydrophobic surface: 454.126	Hydrophilic surface: 169.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.