MMsINC Database Search


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

MMsINC code: MMs01567393

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6627 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -4.51603	SlogP: 2.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0211099	Sterimol/B1: 2.37576	Sterimol/B2: 4.72114	Sterimol/B3: 4.87347
Sterimol/B4: 6.04655	Sterimol/L: 18.3013

Surface and Volume Properties
Accessible surface: 600.763	Positive charged surface: 393.88	Negative charged surface: 206.883	Volume: 322.875
Hydrophobic surface: 393.011	Hydrophilic surface: 207.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.