MMsINC Database Search


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MMsINC code: MMs00499087

Type: Neutral
Formula: C₁₅H₁₂N₄OS₂

SMILES:

S1C2=C(N=C(NC2=O)c2c3c([nH]c2)cccc3)N(CC)C1=S

InChI:

InChI=1/C15H12N4OS2/c1-2-19-13-11(22-15(19)21)14(20)18-12(17-13)9-7-16-10-6-4-3-5-8(9)10/h3-7,16H,2H2,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2499 kcal/mol

Physical Properties
Molecular Weight: 328.42 g/mol	logS: -5.61137	SlogP: 2.567	Reactive groups: 0

Topological Properties
Globularity: 0.0295292	Sterimol/B1: 2.08436	Sterimol/B2: 2.60393	Sterimol/B3: 3.81575
Sterimol/B4: 8.2653	Sterimol/L: 15.049

Surface and Volume Properties
Accessible surface: 512.59	Positive charged surface: 237.65	Negative charged surface: 269.452	Volume: 284.25
Hydrophobic surface: 246.846	Hydrophilic surface: 265.744

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.