MMsINC Database Search


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

MMsINC code: MMs00098851

Type: Neutral
Formula: C₁₄H₂₂N₄O₂S

SMILES:

Sc1[nH]c2c(n1)N(CC(C)C)C(=O)N(CCC(C)C)C2=O

InChI:

InChI=1/C14H22N4O2S/c1-8(2)5-6-17-12(19)10-11(16-13(21)15-10)18(14(17)20)7-9(3)4/h8-9H,5-7H2,1-4H3,(H2,15,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.706825 kcal/mol

Physical Properties
Molecular Weight: 310.422 g/mol	logS: -4.70421	SlogP: 2.7827	Reactive groups: 0

Topological Properties
Globularity: 0.0815107	Sterimol/B1: 2.39812	Sterimol/B2: 4.31537	Sterimol/B3: 5.15965
Sterimol/B4: 6.25066	Sterimol/L: 14.2833

Surface and Volume Properties
Accessible surface: 559.25	Positive charged surface: 365.514	Negative charged surface: 193.737	Volume: 296.875
Hydrophobic surface: 313.609	Hydrophilic surface: 245.641

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.