MMsINC Database Search


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MMsINC code: MMs00498973

Type: Neutral
Formula: C₁₃H₁₁FN₃S+

SMILES:

S(Cc1cccnc1)c1[nH+]c2cc(F)ccc2[nH]1

InChI:

InChI=1/C13H10FN3S/c14-10-3-4-11-12(6-10)17-13(16-11)18-8-9-2-1-5-15-7-9/h1-7H,8H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0802 kcal/mol

Physical Properties
Molecular Weight: 260.316 g/mol	logS: -4.20807	SlogP: 3.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0167127	Sterimol/B1: 2.39419	Sterimol/B2: 3.15494	Sterimol/B3: 3.59618
Sterimol/B4: 4.87772	Sterimol/L: 16.1026

Surface and Volume Properties
Accessible surface: 480.227	Positive charged surface: 298.105	Negative charged surface: 182.122	Volume: 237
Hydrophobic surface: 352.318	Hydrophilic surface: 127.909

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

MMs00498974
CHEMBLOCK-ZINC00108887