MMsINC Database Search


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MMsINC code: MMs02146477

Type: Neutral
Formula: C₁₅H₉N₃S₂

SMILES:

s1c2c(ncnc2Sc2ccccc2)c2cccnc12

InChI:

InChI=1/C15H9N3S2/c1-2-5-10(6-3-1)19-15-13-12(17-9-18-15)11-7-4-8-16-14(11)20-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3887 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -6.26653	SlogP: 4.3907	Reactive groups: 0

Topological Properties
Globularity: 0.0501995	Sterimol/B1: 3.60102	Sterimol/B2: 3.74647	Sterimol/B3: 3.9932
Sterimol/B4: 4.60963	Sterimol/L: 16.1511

Surface and Volume Properties
Accessible surface: 496.958	Positive charged surface: 281.309	Negative charged surface: 210.849	Volume: 259.875
Hydrophobic surface: 383.556	Hydrophilic surface: 113.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.