MMsINC Database Search


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MMsINC code: MMs00612392

Type: Neutral
Formula: C₁₄H₁₂N₄OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1nc(ccn1)C)cccc2

InChI:

InChI=1/C14H12N4OS2/c1-9-6-7-15-13(16-9)20-8-12(19)18-14-17-10-4-2-3-5-11(10)21-14/h2-7H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0086 kcal/mol

Physical Properties
Molecular Weight: 316.409 g/mol	logS: -5.50755	SlogP: 3.12552	Reactive groups: 0

Topological Properties
Globularity: 0.0033864	Sterimol/B1: 2.37563	Sterimol/B2: 2.51201	Sterimol/B3: 2.83852
Sterimol/B4: 5.52195	Sterimol/L: 19.3502

Surface and Volume Properties
Accessible surface: 554.993	Positive charged surface: 326.524	Negative charged surface: 228.469	Volume: 279
Hydrophobic surface: 407.899	Hydrophilic surface: 147.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.