MMsINC Database Search


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MMsINC code: MMs00119787

Type: Tautomer
Formula: C₁₁H₉N₃S₂

SMILES:

s1ccnc1SCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H9N3S2/c1-2-4-9-8(3-1)13-10(14-9)7-16-11-12-5-6-15-11/h1-6H,7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0401 kcal/mol

Physical Properties
Molecular Weight: 247.346 g/mol	logS: -3.89707	SlogP: 3.5781	Reactive groups: 0

Topological Properties
Globularity: 0.0301416	Sterimol/B1: 3.01195	Sterimol/B2: 3.30017	Sterimol/B3: 3.49054
Sterimol/B4: 4.60778	Sterimol/L: 15.4907

Surface and Volume Properties
Accessible surface: 455.324	Positive charged surface: 236.845	Negative charged surface: 218.479	Volume: 217.875
Hydrophobic surface: 339.086	Hydrophilic surface: 116.238

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00119786
ASINEX-ZINC00332352