MMsINC Database Search


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

MMsINC code: MMs01490006

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C16H20N4O3S/c1-4-9(2)20-14(22)11-7-5-6-8-12(11)18-16(20)24-10(3)13(21)19-15(17)23/h5-10H,4H2,1-3H3,(H3,17,19,21,23)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5301 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -4.82379	SlogP: 2.245	Reactive groups: 0

Topological Properties
Globularity: 0.104078	Sterimol/B1: 2.29291	Sterimol/B2: 2.78117	Sterimol/B3: 6.10771
Sterimol/B4: 9.27808	Sterimol/L: 15.4277

Surface and Volume Properties
Accessible surface: 573.176	Positive charged surface: 353.458	Negative charged surface: 219.718	Volume: 315.75
Hydrophobic surface: 329.112	Hydrophilic surface: 244.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.