MMsINC Database Search


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

MMsINC code: MMs00545049

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Cc1ccccc1C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H13N3O2S/c1-10-5-2-3-6-11(10)9-20(18,19)14-16-12-7-4-8-15-13(12)17-14/h2-8H,9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1045 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -4.76775	SlogP: 2.50662	Reactive groups: 0

Topological Properties
Globularity: 0.0294643	Sterimol/B1: 2.24634	Sterimol/B2: 2.37049	Sterimol/B3: 3.84033
Sterimol/B4: 6.17948	Sterimol/L: 16.1043

Surface and Volume Properties
Accessible surface: 493.478	Positive charged surface: 274.784	Negative charged surface: 218.694	Volume: 253.5
Hydrophobic surface: 380.628	Hydrophilic surface: 112.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.