MMsINC Database Search


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MMsINC code: MMs00236732

Type: Neutral
Formula: C₁₉H₁₅FN₃S+

SMILES:

S(Cc1ccccc1F)c1ncc(cc1)-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C19H14FN3S/c20-15-6-2-1-5-14(15)12-24-18-10-9-13(11-21-18)19-22-16-7-3-4-8-17(16)23-19/h1-11H,12H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5425 kcal/mol

Physical Properties
Molecular Weight: 336.414 g/mol	logS: -6.60325	SlogP: 4.7418	Reactive groups: 0

Topological Properties
Globularity: 0.0270283	Sterimol/B1: 2.33677	Sterimol/B2: 3.973	Sterimol/B3: 4.63979
Sterimol/B4: 4.73295	Sterimol/L: 20.4437

Surface and Volume Properties
Accessible surface: 598.766	Positive charged surface: 349.948	Negative charged surface: 248.818	Volume: 314.5
Hydrophobic surface: 486.423	Hydrophilic surface: 112.343

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

MMs00236733
ASINEX-ZINC01329604