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MMsINC code: MMs02278142

Type: Neutral
Formula: C₇H₉N₄S₂+

SMILES:

S(CC)C1=NNC(=S)c2[nH]c[nH+]c12

InChI:

InChI=1/C7H8N4S2/c1-2-13-7-5-4(8-3-9-5)6(12)10-11-7/h3H,2H2,1H3,(H,8,9)(H,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4045 kcal/mol

Physical Properties
Molecular Weight: 213.309 g/mol	logS: -3.50556	SlogP: 0.5222	Reactive groups: 0

Topological Properties
Globularity: 0.0170734	Sterimol/B1: 2.37579	Sterimol/B2: 2.37748	Sterimol/B3: 3.77265
Sterimol/B4: 5.53378	Sterimol/L: 12.3945

Surface and Volume Properties
Accessible surface: 398.868	Positive charged surface: 259.012	Negative charged surface: 139.856	Volume: 185
Hydrophobic surface: 123.689	Hydrophilic surface: 275.179

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

MMs02278143
NCID-ZINC01634087