MMsINC Database Search


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MMsINC code: MMs00134500

Type: Neutral
Formula: C₁₈H₁₄N₄S

SMILES:

s1cccc1C=1NN=C(c2cc(ccc2N=1)C)c1cccnc1

InChI:

InChI=1/C18H14N4S/c1-12-6-7-15-14(10-12)17(13-4-2-8-19-11-13)21-22-18(20-15)16-5-3-9-23-16/h2-11H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.964 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -4.90043	SlogP: 3.88542	Reactive groups: 0

Topological Properties
Globularity: 0.0765881	Sterimol/B1: 2.95049	Sterimol/B2: 2.9818	Sterimol/B3: 4.15085
Sterimol/B4: 8.7979	Sterimol/L: 14.2758

Surface and Volume Properties
Accessible surface: 557.764	Positive charged surface: 321.448	Negative charged surface: 236.316	Volume: 298.75
Hydrophobic surface: 494.382	Hydrophilic surface: 63.382

Pharmacophoric Properties
Hydrogen bond donors: 1	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.