MMsINC Database Search


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MMsINC code: MMs02448608

Type: Neutral
Formula: C₉H₈N₄S₂

SMILES:

s1c2c(ccnc2\C=N/NC(=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)=41.479 kcal/mol

Physical Properties
Molecular Weight: 236.323 g/mol	logS: -2.96617	SlogP: 1.4634	Reactive groups: 0

Topological Properties
Globularity: 0.00396955	Sterimol/B1: 2.16299	Sterimol/B2: 2.65857	Sterimol/B3: 2.93123
Sterimol/B4: 6.07814	Sterimol/L: 13.3944

Surface and Volume Properties
Accessible surface: 420.183	Positive charged surface: 218.605	Negative charged surface: 196.106	Volume: 202.125
Hydrophobic surface: 230.184	Hydrophilic surface: 189.999

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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Ions/Tautomers related molecules: no related molecules available.