MMsINC Database Search


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

MMsINC code: MMs03212349

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2ccccc2)ccc1N(C)C

InChI:

InChI=1/C14H15N3O3S/c1-17(2)13-9-8-12(10-14(13)21(18,19)20)16-15-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19,20)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.226 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -3.25516	SlogP: 2.849	Reactive groups: 0

Topological Properties
Globularity: 0.0361443	Sterimol/B1: 2.4037	Sterimol/B2: 2.58379	Sterimol/B3: 4.74037
Sterimol/B4: 6.99824	Sterimol/L: 15.896

Surface and Volume Properties
Accessible surface: 532.736	Positive charged surface: 314.747	Negative charged surface: 217.989	Volume: 271.75
Hydrophobic surface: 427.149	Hydrophilic surface: 105.587

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03212350
PUBCHEM-ZINC05140622