MMsINC Database Search


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MMsINC code: MMs01015512

Type: Neutral
Formula: C₁₃H₁₂N₃S+

SMILES:

S(Cc1ccccc1)c1[nH+]c2c([nH]1)ccnc2

InChI:

InChI=1/C13H11N3S/c1-2-4-10(5-3-1)9-17-13-15-11-6-7-14-8-12(11)16-13/h1-8H,9H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3963 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -3.91309	SlogP: 2.9357	Reactive groups: 0

Topological Properties
Globularity: 0.016231	Sterimol/B1: 2.52647	Sterimol/B2: 3.52544	Sterimol/B3: 3.81766
Sterimol/B4: 4.15544	Sterimol/L: 15.9896

Surface and Volume Properties
Accessible surface: 476.245	Positive charged surface: 312.798	Negative charged surface: 163.446	Volume: 233
Hydrophobic surface: 321.605	Hydrophilic surface: 154.64

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

MMs01015513
CHEMDIV-ZINC06752345