MMsINC Database Search


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MMsINC code: MMs02152299

Type: Neutral
Formula: C₁₉H₁₅N₅O₂S

SMILES:

S(=O)(=O)(\C(=N/Nc1cc(ccc1)-c1nc(ncc1)C)\C#N)c1ccccc1

InChI:

InChI=1/C19H15N5O2S/c1-14-21-11-10-18(22-14)15-6-5-7-16(12-15)23-24-19(13-20)27(25,26)17-8-3-2-4-9-17/h2-12,23H,1H3/b24-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.627 kcal/mol

Physical Properties
Molecular Weight: 377.428 g/mol	logS: -5.1965	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0298371	Sterimol/B1: 1.99727	Sterimol/B2: 3.64613	Sterimol/B3: 3.78045
Sterimol/B4: 9.34612	Sterimol/L: 19.2841

Surface and Volume Properties
Accessible surface: 640.895	Positive charged surface: 333.862	Negative charged surface: 301.353	Volume: 343.5
Hydrophobic surface: 471.974	Hydrophilic surface: 168.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.