MMsINC Database Search


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MMsINC code: MMs01372543

Type: Neutral
Formula: C₁₉H₁₃N₅S₂

SMILES:

s1c2c(nc1CSc1ncnc3n(ncc13)-c1ccccc1)cccc2

InChI:

InChI=1/C19H13N5S2/c1-2-6-13(7-3-1)24-18-14(10-22-24)19(21-12-20-18)25-11-17-23-15-8-4-5-9-16(15)26-17/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8455 kcal/mol

Physical Properties
Molecular Weight: 375.48 g/mol	logS: -6.67032	SlogP: 4.9839	Reactive groups: 0

Topological Properties
Globularity: 0.0246168	Sterimol/B1: 3.70854	Sterimol/B2: 3.86852	Sterimol/B3: 3.88424
Sterimol/B4: 4.75976	Sterimol/L: 21.1688

Surface and Volume Properties
Accessible surface: 622.506	Positive charged surface: 346.65	Negative charged surface: 269.833	Volume: 334.375
Hydrophobic surface: 505.949	Hydrophilic surface: 116.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.