MMsINC Database Search


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MMsINC code: MMs01573888

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

S(CC(=O)NCCC#N)C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C20H18N4O2S/c21-11-6-12-22-18(25)14-27-20-23-17-10-5-4-9-16(17)19(26)24(20)13-15-7-2-1-3-8-15/h1-5,7-10H,6,12-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3922 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -5.33306	SlogP: 3.35958	Reactive groups: 0

Topological Properties
Globularity: 0.0601223	Sterimol/B1: 2.20822	Sterimol/B2: 2.26812	Sterimol/B3: 5.25564
Sterimol/B4: 11.2403	Sterimol/L: 17.4585

Surface and Volume Properties
Accessible surface: 652.392	Positive charged surface: 391.371	Negative charged surface: 261.021	Volume: 354.75
Hydrophobic surface: 465.873	Hydrophilic surface: 186.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.