MMsINC Database Search


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

MMsINC code: MMs01157289

Type: Neutral
Formula: C₂₁H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1c2c(N(C(=O)CCCC)C1=O)cccc2)c1c2ncccc2ccc1

InChI:

InChI=1/C21H19N3O4S/c1-2-3-13-19(25)23-16-10-4-5-11-17(16)24(21(23)26)29(27,28)18-12-6-8-15-9-7-14-22-20(15)18/h4-12,14H,2-3,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4825 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -5.65694	SlogP: 4.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0987932	Sterimol/B1: 3.15227	Sterimol/B2: 5.25026	Sterimol/B3: 5.65823
Sterimol/B4: 7.56124	Sterimol/L: 16.3108

Surface and Volume Properties
Accessible surface: 619.283	Positive charged surface: 364.168	Negative charged surface: 249.993	Volume: 362.5
Hydrophobic surface: 487.947	Hydrophilic surface: 131.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.