MMsINC Database Search


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MMsINC code: MMs01062629

Type: Neutral
Formula: C₁₇H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCc2ncccc2)c(F)cc1

InChI:

InChI=1/C17H18FN3O3S/c18-16-7-6-14(25(23,24)21-9-3-4-10-21)11-15(16)17(22)20-12-13-5-1-2-8-19-13/h1-2,5-8,11H,3-4,9-10,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8081 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -2.95461	SlogP: 2.2016	Reactive groups: 0

Topological Properties
Globularity: 0.0956811	Sterimol/B1: 3.2015	Sterimol/B2: 3.57867	Sterimol/B3: 4.65964
Sterimol/B4: 7.36867	Sterimol/L: 14.3766

Surface and Volume Properties
Accessible surface: 606.194	Positive charged surface: 374.325	Negative charged surface: 231.869	Volume: 319.875
Hydrophobic surface: 489.206	Hydrophilic surface: 116.988

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.