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MMsINC code: MMs00867461

Type: Neutral
Formula: C₇H₁₀N₅S+

SMILES:

S(CC)c1[nH+]c2ncnc(N)c2[nH]1

InChI:

InChI=1/C7H9N5S/c1-2-13-7-11-4-5(8)9-3-10-6(4)12-7/h3H,2H2,1H3,(H3,8,9,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.0193 kcal/mol

Physical Properties
Molecular Weight: 196.258 g/mol	logS: -3.43004	SlogP: 0.4662	Reactive groups: 0

Topological Properties
Globularity: 0.0403707	Sterimol/B1: 2.48298	Sterimol/B2: 3.71691	Sterimol/B3: 3.88158
Sterimol/B4: 4.19266	Sterimol/L: 12.2092

Surface and Volume Properties
Accessible surface: 395.389	Positive charged surface: 289.601	Negative charged surface: 105.788	Volume: 176.125
Hydrophobic surface: 124.014	Hydrophilic surface: 271.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs00867462
CHEMDIV-ZINC01667204