MMsINC Database Search


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MMsINC code: MMs00042458

Type: Neutral
Formula: C₁₃H₁₁N₃S₂

SMILES:

s1cc(c2c1ncnc2Sc1ccccc1N)C

InChI:

InChI=1/C13H11N3S2/c1-8-6-17-12-11(8)13(16-7-15-12)18-10-5-3-2-4-9(10)14/h2-7H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5076 kcal/mol

Physical Properties
Molecular Weight: 273.384 g/mol	logS: -5.59054	SlogP: 3.73312	Reactive groups: 0

Topological Properties
Globularity: 0.149365	Sterimol/B1: 2.05684	Sterimol/B2: 3.80928	Sterimol/B3: 4.12558
Sterimol/B4: 6.91629	Sterimol/L: 13.7077

Surface and Volume Properties
Accessible surface: 464.189	Positive charged surface: 252.518	Negative charged surface: 207.183	Volume: 243.5
Hydrophobic surface: 341.4	Hydrophilic surface: 122.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.