MMsINC Database Search


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

MMsINC code: MMs00880263

Type: Neutral
Formula: C₁₀H₁₃N₃O₂S

SMILES:

S(=O)(=O)(n1c2c(nc1C)cccc2)N(C)C

InChI:

InChI=1/C10H13N3O2S/c1-8-11-9-6-4-5-7-10(9)13(8)16(14,15)12(2)3/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.082 kcal/mol

Physical Properties
Molecular Weight: 239.299 g/mol	logS: -1.68684	SlogP: 0.99922	Reactive groups: 0

Topological Properties
Globularity: 0.114553	Sterimol/B1: 2.51612	Sterimol/B2: 3.18591	Sterimol/B3: 3.64841
Sterimol/B4: 7.33263	Sterimol/L: 11.8439

Surface and Volume Properties
Accessible surface: 414.94	Positive charged surface: 260.177	Negative charged surface: 154.763	Volume: 212.625
Hydrophobic surface: 340.508	Hydrophilic surface: 74.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.