MMsINC Database Search


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MMsINC code: MMs00235825

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)c1ccccc1F

InChI:

InChI=1/C19H20FN3O2S/c1-13-6-7-16-17(12-13)22-19(21-16)14-8-10-23(11-9-14)26(24,25)18-5-3-2-4-15(18)20/h2-7,12,14H,8-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0342 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -4.57517	SlogP: 3.57872	Reactive groups: 0

Topological Properties
Globularity: 0.0362329	Sterimol/B1: 2.90261	Sterimol/B2: 3.23517	Sterimol/B3: 4.6209
Sterimol/B4: 5.00218	Sterimol/L: 19.6964

Surface and Volume Properties
Accessible surface: 610.469	Positive charged surface: 355.831	Negative charged surface: 254.638	Volume: 334.875
Hydrophobic surface: 517.876	Hydrophilic surface: 92.593

Pharmacophoric Properties
Hydrogen bond donors: 2	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.