MMsINC Database Search


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MMsINC code: MMs02064822

Type: Neutral
Formula: C₂₀H₂₅F₂N₃O₂S

SMILES:

S(=O)(=O)(NCC(N1CCN(CC1)C)c1ccc(cc1)C)c1cc(F)ccc1F

InChI:

InChI=1/C20H25F2N3O2S/c1-15-3-5-16(6-4-15)19(25-11-9-24(2)10-12-25)14-23-28(26,27)20-13-17(21)7-8-18(20)22/h3-8,13,19,23H,9-12,14H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9641 kcal/mol

Physical Properties
Molecular Weight: 409.501 g/mol	logS: -3.99926	SlogP: 2.63572	Reactive groups: 0

Topological Properties
Globularity: 0.175134	Sterimol/B1: 2.23195	Sterimol/B2: 3.37037	Sterimol/B3: 5.55632
Sterimol/B4: 10.2098	Sterimol/L: 16.3721

Surface and Volume Properties
Accessible surface: 651.218	Positive charged surface: 408.59	Negative charged surface: 242.628	Volume: 371.5
Hydrophobic surface: 575.575	Hydrophilic surface: 75.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02064823
IFLAB-ZINC04850853