MMsINC Database Search


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MMsINC code: MMs00902730

Type: Neutral
Formula: C₁₅H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCCC)c(F)cc1

InChI:

InChI=1/C15H21FN2O4S/c1-2-3-6-17-15(19)13-11-12(4-5-14(13)16)23(20,21)18-7-9-22-10-8-18/h4-5,11H,2-3,6-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0756 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -3.07523	SlogP: 1.3765	Reactive groups: 0

Topological Properties
Globularity: 0.0449007	Sterimol/B1: 3.08987	Sterimol/B2: 3.13898	Sterimol/B3: 3.70122
Sterimol/B4: 8.4308	Sterimol/L: 16.517

Surface and Volume Properties
Accessible surface: 580.048	Positive charged surface: 392.617	Negative charged surface: 187.431	Volume: 306.125
Hydrophobic surface: 448.255	Hydrophilic surface: 131.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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.