MMsINC Database Search


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MMsINC code: MMs03726696

Type: Neutral
Formula: C₁₀H₁₀N₃OS+

SMILES:

S1\C(=C/c2cccnc2)\C(=O)[N+](C)=C1N

InChI:

InChI=1/C10H9N3OS/c1-13-9(14)8(15-10(13)11)5-7-3-2-4-12-6-7/h2-6,11H,1H3/p+1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0032 kcal/mol

Physical Properties
Molecular Weight: 220.276 g/mol	logS: -1.9029	SlogP: 0.6529	Reactive groups: 0

Topological Properties
Globularity: 0.0422134	Sterimol/B1: 2.1037	Sterimol/B2: 2.28149	Sterimol/B3: 3.28248
Sterimol/B4: 5.91743	Sterimol/L: 12.6602

Surface and Volume Properties
Accessible surface: 404.806	Positive charged surface: 285.76	Negative charged surface: 119.047	Volume: 197
Hydrophobic surface: 236.36	Hydrophilic surface: 168.446

Pharmacophoric Properties
Hydrogen bond donors: 0	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.