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ENAMINE-ZINC03405586

MMsINC code: MMs01422537

Type: Neutral
Formula: C₁₉H₂₂FN₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1ccccc1F

InChI:

InChI=1/C19H22FN3O5S2/c20-16-4-1-2-6-18(16)30(27,28)23-13-3-5-17(23)19(24)22-12-11-14-7-9-15(10-8-14)29(21,25)26/h1-2,4,6-10,17H,3,5,11-13H2,(H,22,24)(H2,21,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3649 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 455.531 g/mol	logS: -4.37435	SlogP: 0.98507	Reactive groups: 0

Topological Properties
Globularity: 0.0697103	Sterimol/B1: 2.3331	Sterimol/B2: 2.86577	Sterimol/B3: 5.209
Sterimol/B4: 8.96528	Sterimol/L: 18.123

Surface and Volume Properties
Accessible surface: 682.487	Positive charged surface: 389.062	Negative charged surface: 293.426	Volume: 381.25
Hydrophobic surface: 480.91	Hydrophilic surface: 201.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01422538
ENAMINE-ZINC03405586