MMsINC Database Search


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MMsINC code: MMs01201369

Type: Neutral
Formula: C₂₁H₂₀FNO₅S

SMILES:

S(Oc1cc(ccc1)CN(C(=O)c1occc1)Cc1ccc(F)cc1)(=O)(=O)CC

InChI:

InChI=1/C21H20FNO5S/c1-2-29(25,26)28-19-6-3-5-17(13-19)15-23(21(24)20-7-4-12-27-20)14-16-8-10-18(22)11-9-16/h3-13H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8773 kcal/mol

Physical Properties
Molecular Weight: 417.457 g/mol	logS: -5.60805	SlogP: 4.5226	Reactive groups: 1

Topological Properties
Globularity: 0.0856214	Sterimol/B1: 3.68866	Sterimol/B2: 4.31221	Sterimol/B3: 4.54107
Sterimol/B4: 7.899	Sterimol/L: 15.4211

Surface and Volume Properties
Accessible surface: 644.757	Positive charged surface: 321.979	Negative charged surface: 322.778	Volume: 366.625
Hydrophobic surface: 509.797	Hydrophilic surface: 134.96

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.