MMsINC Database Search


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MMsINC code: MMs03133108

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1cccc1\C=C(/NC(=O)c1ccc(cc1)C)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3OS/c1-14-8-10-15(11-9-14)21(25)24-19(13-16-5-4-12-26-16)20-22-17-6-2-3-7-18(17)23-20/h2-13H,1H3,(H,22,23)(H,24,25)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.077 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -6.17029	SlogP: 4.86092	Reactive groups: 0

Topological Properties
Globularity: 0.0445905	Sterimol/B1: 3.27429	Sterimol/B2: 3.9137	Sterimol/B3: 5.64497
Sterimol/B4: 6.41889	Sterimol/L: 16.7689

Surface and Volume Properties
Accessible surface: 619.01	Positive charged surface: 328.289	Negative charged surface: 290.721	Volume: 341.5
Hydrophobic surface: 564.003	Hydrophilic surface: 55.007

Pharmacophoric Properties
Hydrogen bond donors: 3	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.