MMsINC Database Search


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

MMsINC code: MMs00203115

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1cnc(nc1C)C)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C20H20N4O3S/c1-14-19(13-21-15(2)22-14)24-28(26,27)18-10-8-17(9-11-18)23-20(25)12-16-6-4-3-5-7-16/h3-11,13,24H,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1349 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -4.28672	SlogP: 3.07541	Reactive groups: 0

Topological Properties
Globularity: 0.0825223	Sterimol/B1: 2.27988	Sterimol/B2: 3.88422	Sterimol/B3: 6.41092
Sterimol/B4: 6.89902	Sterimol/L: 19.1946

Surface and Volume Properties
Accessible surface: 670.115	Positive charged surface: 389.705	Negative charged surface: 280.409	Volume: 361.5
Hydrophobic surface: 527.223	Hydrophilic surface: 142.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.