MMsINC Database Search


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

MMsINC code: MMs03309668

Type: Neutral
Formula: C₈H₁₃N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)NCc1ncccc1

InChI:

InChI=1/C8H13N3O2S/c1-11(2)14(12,13)10-7-8-5-3-4-6-9-8/h3-6,10H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.4901 kcal/mol

Physical Properties
Molecular Weight: 215.277 g/mol	logS: 0.16545	SlogP: 0.244	Reactive groups: 0

Topological Properties
Globularity: 0.109736	Sterimol/B1: 2.6568	Sterimol/B2: 3.38973	Sterimol/B3: 4.09954
Sterimol/B4: 5.21671	Sterimol/L: 12.9572

Surface and Volume Properties
Accessible surface: 415.142	Positive charged surface: 293.661	Negative charged surface: 121.481	Volume: 195.75
Hydrophobic surface: 317.776	Hydrophilic surface: 97.366

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.