MMsINC Database Search


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MMsINC code: MMs02464792

Type: Neutral
Formula: C₁₅H₁₂N₄S₃

SMILES:

S1SC(=S)N=C1N(C(Nc1ccccc1)=N)c1ccccc1

InChI:

InChI=1/C15H12N4S3/c16-13(17-11-7-3-1-4-8-11)19(12-9-5-2-6-10-12)14-18-15(20)22-21-14/h1-10H,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5147 kcal/mol

Physical Properties
Molecular Weight: 344.487 g/mol	logS: -7.82593	SlogP: 4.57577	Reactive groups: 1

Topological Properties
Globularity: 0.072589	Sterimol/B1: 2.58476	Sterimol/B2: 3.19592	Sterimol/B3: 3.70469
Sterimol/B4: 9.08036	Sterimol/L: 14.4086

Surface and Volume Properties
Accessible surface: 544.575	Positive charged surface: 226.073	Negative charged surface: 318.501	Volume: 298.125
Hydrophobic surface: 423.831	Hydrophilic surface: 120.744

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.