MMsINC Database Search


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MMsINC code: MMs02254307

Type: Neutral
Formula: C₇H₇N₅OS₂

SMILES:

S(CC(=O)N)C1=NNC(=S)c2[nH]cnc12

InChI:

InChI=1/C7H7N5OS2/c8-3(13)1-15-7-5-4(9-2-10-5)6(14)11-12-7/h2H,1H2,(H2,8,13)(H,9,10)(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0215 kcal/mol

Physical Properties
Molecular Weight: 241.299 g/mol	logS: -3.4813	SlogP: -0.4315	Reactive groups: 0

Topological Properties
Globularity: 0.00669903	Sterimol/B1: 2.35635	Sterimol/B2: 2.37426	Sterimol/B3: 2.37584
Sterimol/B4: 6.88536	Sterimol/L: 13.3152

Surface and Volume Properties
Accessible surface: 412.243	Positive charged surface: 236.163	Negative charged surface: 176.08	Volume: 192.25
Hydrophobic surface: 103.259	Hydrophilic surface: 308.984

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.