MMsINC Database Search


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MMsINC code: MMs03550758

Type: Neutral
Formula: C₂₁H₁₉FN₃OS+

SMILES:

s1cccc1C(=O)NC(C)c1[n+](c2c([nH]1)cccc2)Cc1ccccc1F

InChI:

InChI=1/C21H18FN3OS/c1-14(23-21(26)19-11-6-12-27-19)20-24-17-9-4-5-10-18(17)25(20)13-15-7-2-3-8-16(15)22/h2-12,14H,13H2,1H3,(H,23,26)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9753 kcal/mol

Physical Properties
Molecular Weight: 380.467 g/mol	logS: -5.61681	SlogP: 4.5572	Reactive groups: 0

Topological Properties
Globularity: 0.119194	Sterimol/B1: 1.969	Sterimol/B2: 5.33926	Sterimol/B3: 6.30185
Sterimol/B4: 6.85486	Sterimol/L: 15.7845

Surface and Volume Properties
Accessible surface: 606.912	Positive charged surface: 318.983	Negative charged surface: 287.929	Volume: 353.125
Hydrophobic surface: 514.807	Hydrophilic surface: 92.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.