MMsINC Database Search


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MMsINC code: MMs00216102

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H18FN3O2S/c20-16-6-8-17(9-7-16)22-11-13-23(14-12-22)26(24,25)18-5-1-3-15-4-2-10-21-19(15)18/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.032 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -4.05255	SlogP: 2.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0633921	Sterimol/B1: 2.47453	Sterimol/B2: 3.14075	Sterimol/B3: 4.60651
Sterimol/B4: 7.16273	Sterimol/L: 17.108

Surface and Volume Properties
Accessible surface: 576.43	Positive charged surface: 332.04	Negative charged surface: 238.854	Volume: 330
Hydrophobic surface: 507.268	Hydrophilic surface: 69.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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.