MMsINC Database Search


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MMsINC code: MMs03665613

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1c1onc(n1)-c1ccc(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C19H18FN3O3S/c1-13-4-6-14(7-5-13)18-21-19(26-22-18)17-3-2-12-23(17)27(24,25)16-10-8-15(20)9-11-16/h4-11,17H,2-3,12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.949 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.18647	SlogP: 3.80542	Reactive groups: 0

Topological Properties
Globularity: 0.0617303	Sterimol/B1: 3.65081	Sterimol/B2: 4.13375	Sterimol/B3: 5.17394
Sterimol/B4: 6.55453	Sterimol/L: 15.4183

Surface and Volume Properties
Accessible surface: 589.773	Positive charged surface: 322.137	Negative charged surface: 267.636	Volume: 338
Hydrophobic surface: 511.111	Hydrophilic surface: 78.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.