MMsINC Database Search


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MMsINC code: MMs01468945

Type: Neutral
Formula: C₁₈H₂₁FN₂O₅S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1)c1ccccc1F

InChI:

InChI=1/C18H21FN2O5S2/c1-2-26-15-7-9-16(10-8-15)27(22,23)20-11-13-21(14-12-20)28(24,25)18-6-4-3-5-17(18)19/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1498 kcal/mol

Physical Properties
Molecular Weight: 428.505 g/mol	logS: -3.82775	SlogP: 1.9196	Reactive groups: 0

Topological Properties
Globularity: 0.0505504	Sterimol/B1: 2.82212	Sterimol/B2: 3.39709	Sterimol/B3: 4.49184
Sterimol/B4: 5.7163	Sterimol/L: 20.7841

Surface and Volume Properties
Accessible surface: 647.377	Positive charged surface: 372.489	Negative charged surface: 274.888	Volume: 363.125
Hydrophobic surface: 510.088	Hydrophilic surface: 137.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.