MMsINC Database Search


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MMsINC code: MMs01449561

Type: Neutral
Formula: C₁₈H₂₅FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCC2CCCCC2)c(F)cc1

InChI:

InChI=1/C18H25FN2O4S/c19-17-7-6-15(26(23,24)21-8-10-25-11-9-21)12-16(17)18(22)20-13-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2615 kcal/mol

Physical Properties
Molecular Weight: 384.472 g/mol	logS: -4.2054	SlogP: 2.1567	Reactive groups: 0

Topological Properties
Globularity: 0.0474232	Sterimol/B1: 3.46599	Sterimol/B2: 3.65373	Sterimol/B3: 3.6728
Sterimol/B4: 8.14453	Sterimol/L: 16.5144

Surface and Volume Properties
Accessible surface: 617.989	Positive charged surface: 427.78	Negative charged surface: 190.209	Volume: 347.125
Hydrophobic surface: 514.777	Hydrophilic surface: 103.212

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.