MMsINC Database Search


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MMsINC code: MMs00073298

Type: Neutral
Formula: C₁₈H₁₄N₄OS

SMILES:

S(Cc1ccncc1)c1nnc(n1-c1ccccc1)-c1occc1

InChI:

InChI=1/C18H14N4OS/c1-2-5-15(6-3-1)22-17(16-7-4-12-23-16)20-21-18(22)24-13-14-8-10-19-11-9-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1115 kcal/mol

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -6.08726	SlogP: 4.481	Reactive groups: 0

Topological Properties
Globularity: 0.074359	Sterimol/B1: 2.51812	Sterimol/B2: 3.53027	Sterimol/B3: 3.75215
Sterimol/B4: 8.67891	Sterimol/L: 16.5493

Surface and Volume Properties
Accessible surface: 579.755	Positive charged surface: 337.131	Negative charged surface: 242.624	Volume: 310.75
Hydrophobic surface: 495.303	Hydrophilic surface: 84.452

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.