MMsINC Database Search


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MMsINC code: MMs00252622

Type: Neutral
Formula: C₁₉H₂₀FN₃O₂S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2C)cc(F)cc3)CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9818 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -4.24614	SlogP: 3.60512	Reactive groups: 0

Topological Properties
Globularity: 0.152662	Sterimol/B1: 2.81856	Sterimol/B2: 3.62059	Sterimol/B3: 3.62898
Sterimol/B4: 8.55463	Sterimol/L: 12.9665

Surface and Volume Properties
Accessible surface: 563.059	Positive charged surface: 318.816	Negative charged surface: 244.243	Volume: 335.75
Hydrophobic surface: 480.653	Hydrophilic surface: 82.406

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.