MMsINC Database Search


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

MMsINC code: MMs00507409

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

s1c2cc(NC(=O)C(C)=C)ccc2nc1-c1cc(NC(=O)C(C)=C)ccc1O

InChI:

InChI=1/C21H19N3O3S/c1-11(2)19(26)22-13-6-8-17(25)15(9-13)21-24-16-7-5-14(10-18(16)28-21)23-20(27)12(3)4/h5-10,25H,1,3H2,2,4H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.578 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -5.82424	SlogP: 4.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0136933	Sterimol/B1: 2.62945	Sterimol/B2: 3.54403	Sterimol/B3: 3.76453
Sterimol/B4: 7.51414	Sterimol/L: 20.6145

Surface and Volume Properties
Accessible surface: 676.964	Positive charged surface: 372.358	Negative charged surface: 304.606	Volume: 365.625
Hydrophobic surface: 472.848	Hydrophilic surface: 204.116

Pharmacophoric Properties
Hydrogen bond donors: 3	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.