MMsINC Database Search


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MMsINC code: MMs03814766

Type: Neutral
Formula: C₉H₈N₄S₂

SMILES:

s1c2c(ccnc2\C=N\N=C(/S)\N)cc1

InChI:

InChI=1/C9H8N4S2/c10-9(14)13-12-5-7-8-6(1-3-11-7)2-4-15-8/h1-5H,(H3,10,13,14)/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0192 kcal/mol

Physical Properties
Molecular Weight: 236.323 g/mol	logS: -3.41064	SlogP: 1.8747	Reactive groups: 0

Topological Properties
Globularity: 5.93128e-08	Sterimol/B1: 2.18436	Sterimol/B2: 2.18609	Sterimol/B3: 3.10263
Sterimol/B4: 6.07441	Sterimol/L: 14.069

Surface and Volume Properties
Accessible surface: 435.809	Positive charged surface: 242.924	Negative charged surface: 187.35	Volume: 207
Hydrophobic surface: 255.875	Hydrophilic surface: 179.934

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.