MMsINC Database Search


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MMsINC code: MMs00133550

Type: Neutral
Formula: C₁₈H₁₄N₄S

SMILES:

S(Cc1ccccc1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H14N4S/c1-3-7-14(8-4-1)12-23-18-16-11-21-22(17(16)19-13-20-18)15-9-5-2-6-10-15/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9247 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -6.15339	SlogP: 4.3742	Reactive groups: 0

Topological Properties
Globularity: 0.033282	Sterimol/B1: 3.45998	Sterimol/B2: 3.46706	Sterimol/B3: 3.77195
Sterimol/B4: 5.09695	Sterimol/L: 19.2717

Surface and Volume Properties
Accessible surface: 573.942	Positive charged surface: 339.326	Negative charged surface: 228.648	Volume: 303.125
Hydrophobic surface: 479.938	Hydrophilic surface: 94.004

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.