MMsINC Database Search


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MMsINC code: MMs00047469

Type: Neutral
Formula: C₈H₁₂N₅S+

SMILES:

[S-]c1ccccc1NC(=[NH2+])NC(=[NH2+])N

InChI:

InChI=1/C8H11N5S/c9-7(10)13-8(11)12-5-3-1-2-4-6(5)14/h1-4,14H,(H6,9,10,11,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-114.803 kcal/mol

Physical Properties
Molecular Weight: 210.285 g/mol	logS: -3.26723	SlogP: -3.2172	Reactive groups: 0

Topological Properties
Globularity: 0.0524054	Sterimol/B1: 2.26375	Sterimol/B2: 2.44647	Sterimol/B3: 3.59661
Sterimol/B4: 6.47559	Sterimol/L: 13.4309

Surface and Volume Properties
Accessible surface: 417.573	Positive charged surface: 258.53	Negative charged surface: 159.043	Volume: 195.125
Hydrophobic surface: 150.34	Hydrophilic surface: 267.233

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 5
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

MMs00047470
APOLLO-ZINC00164150