MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02593419

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H16N4O2S/c1-12(25)22-14-6-8-15(9-7-14)23-20-24-19(26)18(27-20)10-13-11-21-17-5-3-2-4-16(13)17/h2-11,21H,1H3,(H,22,25)(H,23,24,26)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9348 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -5.50864	SlogP: 4.2087	Reactive groups: 0

Topological Properties
Globularity: 0.0296423	Sterimol/B1: 2.23929	Sterimol/B2: 3.18241	Sterimol/B3: 3.66038
Sterimol/B4: 7.65694	Sterimol/L: 19.9814

Surface and Volume Properties
Accessible surface: 642.158	Positive charged surface: 349.788	Negative charged surface: 286.409	Volume: 344.375
Hydrophobic surface: 436.74	Hydrophilic surface: 205.418

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.