MMsINC Database Search


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MMsINC code: MMs02002057

Type: Neutral
Formula: C₁₉H₁₅FN₃OS+

SMILES:

s1cccc1-c1[nH]c2[n+](ccc(c2)C)c1NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H14FN3OS/c1-12-8-9-23-16(11-12)21-17(15-3-2-10-25-15)18(23)22-19(24)13-4-6-14(20)7-5-13/h2-11H,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1079 kcal/mol

Physical Properties
Molecular Weight: 352.413 g/mol	logS: -6.65078	SlogP: 4.18172	Reactive groups: 0

Topological Properties
Globularity: 0.0665862	Sterimol/B1: 2.59776	Sterimol/B2: 3.6303	Sterimol/B3: 3.64734
Sterimol/B4: 9.84501	Sterimol/L: 15.6249

Surface and Volume Properties
Accessible surface: 589.471	Positive charged surface: 317.976	Negative charged surface: 271.495	Volume: 320.875
Hydrophobic surface: 508.249	Hydrophilic surface: 81.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.