MMsINC Database Search


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MMsINC code: MMs02136608

Type: Neutral
Formula: C₁₆H₁₁N₅S

SMILES:

s1cc(nc1-c1ccc(nc1)-n1ncnc1)-c1ccccc1

InChI:

InChI=1/C16H11N5S/c1-2-4-12(5-3-1)14-9-22-16(20-14)13-6-7-15(18-8-13)21-11-17-10-19-21/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8604 kcal/mol

Physical Properties
Molecular Weight: 305.365 g/mol	logS: -4.70484	SlogP: 3.4528	Reactive groups: 0

Topological Properties
Globularity: 2.17581e-07	Sterimol/B1: 2.18325	Sterimol/B2: 2.18675	Sterimol/B3: 3.18004
Sterimol/B4: 6.47585	Sterimol/L: 18.3524

Surface and Volume Properties
Accessible surface: 535.472	Positive charged surface: 307.777	Negative charged surface: 227.696	Volume: 281.75
Hydrophobic surface: 433.416	Hydrophilic surface: 102.056

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: 1

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Ions/Tautomers related molecules: no related molecules available.