MMsINC Database Search


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

MMsINC code: MMs01517210

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(CC(=O)NCCC)C1=Nc2c(cccc2)C(=O)N1CC=C

InChI:

InChI=1/C16H19N3O2S/c1-3-9-17-14(20)11-22-16-18-13-8-6-5-7-12(13)15(21)19(16)10-4-2/h4-8H,2-3,9-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8905 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -4.33108	SlogP: 2.5753	Reactive groups: 0

Topological Properties
Globularity: 0.0234963	Sterimol/B1: 2.90565	Sterimol/B2: 3.14594	Sterimol/B3: 6.20177
Sterimol/B4: 6.33477	Sterimol/L: 17.0666

Surface and Volume Properties
Accessible surface: 591.675	Positive charged surface: 381.499	Negative charged surface: 210.176	Volume: 305.375
Hydrophobic surface: 403.178	Hydrophilic surface: 188.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.