MMsINC Database Search


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MMsINC code: MMs01721725

Type: Neutral
Formula: C₂₀H₂₁F₂NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(Oc1cc(C)c(cc1)C)=O)c1ccc(F)cc1F

InChI:

InChI=1/C20H21F2NO4S/c1-13-3-5-17(11-14(13)2)27-20(24)15-7-9-23(10-8-15)28(25,26)19-6-4-16(21)12-18(19)22/h3-6,11-12,15H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.039 kcal/mol

Physical Properties
Molecular Weight: 409.453 g/mol	logS: -5.2856	SlogP: 3.58794	Reactive groups: 0

Topological Properties
Globularity: 0.0426539	Sterimol/B1: 3.45306	Sterimol/B2: 3.73352	Sterimol/B3: 3.74827
Sterimol/B4: 4.98186	Sterimol/L: 20.0808

Surface and Volume Properties
Accessible surface: 637.379	Positive charged surface: 359.374	Negative charged surface: 278.005	Volume: 354.75
Hydrophobic surface: 557.202	Hydrophilic surface: 80.177

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.