MMsINC Database Search


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

MMsINC code: MMs01658826

Type: Neutral
Formula: C₉H₁₀N₂O₃S

SMILES:

S(O)(=O)(=O)c1nc2cc(ccc2n1C)C

InChI:

InChI=1/C9H10N2O3S/c1-6-3-4-8-7(5-6)10-9(11(8)2)15(12,13)14/h3-5H,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4155 kcal/mol

Physical Properties
Molecular Weight: 226.256 g/mol	logS: -2.82432	SlogP: 0.92192	Reactive groups: 0

Topological Properties
Globularity: 0.030617	Sterimol/B1: 2.49375	Sterimol/B2: 3.24889	Sterimol/B3: 3.34341
Sterimol/B4: 5.05068	Sterimol/L: 12.2132

Surface and Volume Properties
Accessible surface: 407.445	Positive charged surface: 221.51	Negative charged surface: 185.935	Volume: 188.75
Hydrophobic surface: 262.989	Hydrophilic surface: 144.456

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01658827
ENAMINE-ZINC06143715