MMsINC Database Search


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MMsINC code: MMs03640280

Type: Neutral
Formula: C₇H₅N₃S₂

SMILES:

S1NC(=NC1=S)c1ccncc1

InChI:

InChI=1/C7H5N3S2/c11-7-9-6(10-12-7)5-1-3-8-4-2-5/h1-4H,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8635 kcal/mol

Physical Properties
Molecular Weight: 195.27 g/mol	logS: -3.31683	SlogP: 1.3645	Reactive groups: 0

Topological Properties
Globularity: 3.72485e-07	Sterimol/B1: 2.33172	Sterimol/B2: 2.33428	Sterimol/B3: 2.71904
Sterimol/B4: 4.87219	Sterimol/L: 11.7961

Surface and Volume Properties
Accessible surface: 357.506	Positive charged surface: 166.772	Negative charged surface: 190.734	Volume: 162.5
Hydrophobic surface: 212.997	Hydrophilic surface: 144.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.