MMsINC Database Search


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MMsINC code: MMs01283256

Type: Neutral
Formula: C₁₈H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2nc(oc2cc1)Nc1ccccc1F

InChI:

InChI=1/C18H18FN3O3S/c19-14-6-2-3-7-15(14)20-18-21-16-12-13(8-9-17(16)25-18)26(23,24)22-10-4-1-5-11-22/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8368 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.19964	SlogP: 3.8851	Reactive groups: 0

Topological Properties
Globularity: 0.0507876	Sterimol/B1: 2.64823	Sterimol/B2: 3.07227	Sterimol/B3: 5.03474
Sterimol/B4: 5.47539	Sterimol/L: 18.6483

Surface and Volume Properties
Accessible surface: 591.248	Positive charged surface: 355.201	Negative charged surface: 236.047	Volume: 326.875
Hydrophobic surface: 476.534	Hydrophilic surface: 114.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.