MMsINC Database Search


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MMsINC code: MMs00486346

Type: Neutral
Formula: C₁₄H₁₃N₅S+2

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH+]c2ncccc2[nH]1

InChI:

InChI=1/C14H11N5S/c1-2-5-10-9(4-1)16-12(17-10)8-20-14-18-11-6-3-7-15-13(11)19-14/h1-7H,8H2,(H,16,17)(H,15,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5708 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -5.37728	SlogP: 2.2311	Reactive groups: 0

Topological Properties
Globularity: 0.010841	Sterimol/B1: 2.55157	Sterimol/B2: 3.32159	Sterimol/B3: 3.38801
Sterimol/B4: 4.70116	Sterimol/L: 17.6334

Surface and Volume Properties
Accessible surface: 529.633	Positive charged surface: 351.141	Negative charged surface: 178.492	Volume: 260.375
Hydrophobic surface: 317.337	Hydrophilic surface: 212.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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

MMs00486347
CHEMBLOCK-ZINC00033646