MMsINC Database Search


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MMsINC code: MMs02452709

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

S(=O)(=O)(C(N=Nc1ccccc1)C#N)c1ccccc1

InChI:

InChI=1/C14H11N3O2S/c15-11-14(17-16-12-7-3-1-4-8-12)20(18,19)13-9-5-2-6-10-13/h1-10,14H/b17-16+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6705 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -3.64695	SlogP: 3.09388	Reactive groups: 0

Topological Properties
Globularity: 0.174514	Sterimol/B1: 3.5801	Sterimol/B2: 4.10863	Sterimol/B3: 4.74043
Sterimol/B4: 7.45728	Sterimol/L: 12.3827

Surface and Volume Properties
Accessible surface: 498.119	Positive charged surface: 231.412	Negative charged surface: 266.708	Volume: 255.5
Hydrophobic surface: 365.567	Hydrophilic surface: 132.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.