MMsINC Database Search


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MMsINC code: MMs00059634

Type: Neutral
Formula: C₁₈H₁₄N₄OS

SMILES:

S=C1NN=C(N1c1ccccc1)COc1c2ncccc2ccc1

InChI:

InChI=1/C18H14N4OS/c24-18-21-20-16(22(18)14-8-2-1-3-9-14)12-23-15-10-4-6-13-7-5-11-19-17(13)15/h1-11H,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.106 kcal/mol

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -5.55169	SlogP: 3.3218	Reactive groups: 0

Topological Properties
Globularity: 0.0390749	Sterimol/B1: 2.9603	Sterimol/B2: 3.42995	Sterimol/B3: 3.61373
Sterimol/B4: 7.84667	Sterimol/L: 15.6103

Surface and Volume Properties
Accessible surface: 574.995	Positive charged surface: 312.354	Negative charged surface: 257.699	Volume: 307.875
Hydrophobic surface: 417.22	Hydrophilic surface: 157.775

Pharmacophoric Properties
Hydrogen bond donors: 1	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.