MMsINC Database Search


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

MMsINC code: MMs02384422

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N\N=C(\C)/c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C14H15N3O2S/c1-11(12-5-3-2-4-6-12)16-17-20(18,19)14-9-7-13(15)8-10-14/h2-10,17H,15H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4363 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.53968	SlogP: 1.9713	Reactive groups: 0

Topological Properties
Globularity: 0.103043	Sterimol/B1: 2.59213	Sterimol/B2: 2.7697	Sterimol/B3: 5.26196
Sterimol/B4: 7.07682	Sterimol/L: 13.9161

Surface and Volume Properties
Accessible surface: 513.669	Positive charged surface: 272.715	Negative charged surface: 240.953	Volume: 265
Hydrophobic surface: 363.343	Hydrophilic surface: 150.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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.