MMsINC Database Search


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

MMsINC code: MMs01761507

Type: Neutral
Formula: C₂₁H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H18N4O3S/c1-15(26)22-17-8-10-19(11-9-17)29(27,28)24-18-6-4-5-16(13-18)20-14-25-12-3-2-7-21(25)23-20/h2-14,24H,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.714 kcal/mol

Physical Properties
Molecular Weight: 406.466 g/mol	logS: -4.88219	SlogP: 3.8068	Reactive groups: 0

Topological Properties
Globularity: 0.116996	Sterimol/B1: 2.25974	Sterimol/B2: 3.35972	Sterimol/B3: 4.96741
Sterimol/B4: 9.79998	Sterimol/L: 17.0673

Surface and Volume Properties
Accessible surface: 653.867	Positive charged surface: 354.137	Negative charged surface: 299.73	Volume: 364.75
Hydrophobic surface: 494.047	Hydrophilic surface: 159.82

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.