MMsINC Database Search


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MMsINC code: MMs00133322

Type: Neutral
Formula: C₁₆H₁₄N₄OS

SMILES:

S=C1NN=C(N1C)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C16H14N4OS/c1-20-14(18-19-16(20)22)11-7-9-13(10-8-11)17-15(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.388 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -5.03246	SlogP: 2.4204	Reactive groups: 0

Topological Properties
Globularity: 0.0118667	Sterimol/B1: 1.98999	Sterimol/B2: 2.39426	Sterimol/B3: 2.88006
Sterimol/B4: 5.53296	Sterimol/L: 19.2058

Surface and Volume Properties
Accessible surface: 542.251	Positive charged surface: 285.311	Negative charged surface: 256.94	Volume: 285.25
Hydrophobic surface: 362.735	Hydrophilic surface: 179.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.