MMsINC Database Search


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MMsINC code: MMs01923925

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

S1\C(=C\c2n(ccc2)C)\C(=O)N=C1Nc1ccccc1C

InChI:

InChI=1/C16H15N3OS/c1-11-6-3-4-8-13(11)17-16-18-15(20)14(21-16)10-12-7-5-9-19(12)2/h3-10H,1-2H3,(H,17,18,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1201 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -3.65991	SlogP: 3.77512	Reactive groups: 0

Topological Properties
Globularity: 0.00620427	Sterimol/B1: 2.45551	Sterimol/B2: 2.47188	Sterimol/B3: 2.54675
Sterimol/B4: 6.90486	Sterimol/L: 16.474

Surface and Volume Properties
Accessible surface: 529.187	Positive charged surface: 296.914	Negative charged surface: 232.273	Volume: 281.5
Hydrophobic surface: 409.217	Hydrophilic surface: 119.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.