MMsINC Database Search


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MMsINC code: MMs02704314

Type: Neutral
Formula: C₁₃H₁₁N₃S₂

SMILES:

s1cc(nc1C)-c1ccc(Nc2sccn2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9496 kcal/mol

Physical Properties
Molecular Weight: 273.384 g/mol	logS: -3.73367	SlogP: 4.31862	Reactive groups: 0

Topological Properties
Globularity: 0.021223	Sterimol/B1: 2.56061	Sterimol/B2: 3.21216	Sterimol/B3: 3.82067
Sterimol/B4: 4.59466	Sterimol/L: 16.8297

Surface and Volume Properties
Accessible surface: 485.546	Positive charged surface: 259.963	Negative charged surface: 225.583	Volume: 246.5
Hydrophobic surface: 430.692	Hydrophilic surface: 54.854

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.