MMsINC Database Search


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MMsINC code: MMs02121728

Type: Neutral
Formula: C₁₃H₈N₄S

SMILES:

s1cccc1-c1nc(ncc1)-n1cccc1C#N

InChI:

InChI=1/C13H8N4S/c14-9-10-3-1-7-17(10)13-15-6-5-11(16-13)12-4-2-8-18-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5174 kcal/mol

Physical Properties
Molecular Weight: 252.301 g/mol	logS: -3.57215	SlogP: 2.86748	Reactive groups: 0

Topological Properties
Globularity: 3.22516e-07	Sterimol/B1: 2.17977	Sterimol/B2: 2.19023	Sterimol/B3: 2.5268
Sterimol/B4: 7.38914	Sterimol/L: 14.4175

Surface and Volume Properties
Accessible surface: 455.932	Positive charged surface: 213.279	Negative charged surface: 242.653	Volume: 232.5
Hydrophobic surface: 344.189	Hydrophilic surface: 111.743

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.