MMsINC Database Search


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

MMsINC code: MMs00500149

Type: Neutral
Formula: C₈H₁₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(OC)nc1)N(C)C

InChI:

InChI=1/C8H13N3O3S/c1-11(2)15(12,13)10-7-4-5-8(14-3)9-6-7/h4-6,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.30854 kcal/mol

Physical Properties
Molecular Weight: 231.276 g/mol	logS: -0.09923	SlogP: 0.3085	Reactive groups: 0

Topological Properties
Globularity: 0.155608	Sterimol/B1: 2.12087	Sterimol/B2: 3.06042	Sterimol/B3: 4.45625
Sterimol/B4: 5.94142	Sterimol/L: 12.9354

Surface and Volume Properties
Accessible surface: 421.728	Positive charged surface: 322.145	Negative charged surface: 99.5837	Volume: 202.875
Hydrophobic surface: 316.025	Hydrophilic surface: 105.703

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.