MMsINC Database Search


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MMsINC code: MMs02187704

Type: Neutral
Formula: C₅H₅N₄S+

SMILES:

S=C1NC=Nc2[nH+]c[nH]c12

InChI:

InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.207321 kcal/mol

Physical Properties
Molecular Weight: 153.189 g/mol	logS: -2.38502	SlogP: -0.2327	Reactive groups: 0

Topological Properties
Globularity: 2.30323e-08	Sterimol/B1: 2.33274	Sterimol/B2: 2.33326	Sterimol/B3: 3.62211
Sterimol/B4: 5.15344	Sterimol/L: 9.26525

Surface and Volume Properties
Accessible surface: 303.536	Positive charged surface: 208.742	Negative charged surface: 94.7936	Volume: 129.25
Hydrophobic surface: 46.2943	Hydrophilic surface: 257.2417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.