MMsINC Database Search


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

MMsINC code: MMs02071084

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S₂

SMILES:

s1c(ccc1S(=O)(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1)C

InChI:

InChI=1/C19H20N4O2S2/c1-14-4-11-19(26-14)27(24,25)22-16-7-5-15(6-8-16)17-9-10-18(21-20-17)23-12-2-3-13-23/h4-11,22H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.429 kcal/mol

Physical Properties
Molecular Weight: 400.527 g/mol	logS: -5.24603	SlogP: 3.91452	Reactive groups: 0

Topological Properties
Globularity: 0.042585	Sterimol/B1: 2.19738	Sterimol/B2: 3.12444	Sterimol/B3: 3.72988
Sterimol/B4: 8.55758	Sterimol/L: 18.1925

Surface and Volume Properties
Accessible surface: 653.951	Positive charged surface: 375.097	Negative charged surface: 273.948	Volume: 360.125
Hydrophobic surface: 506.944	Hydrophilic surface: 147.007

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.