MMsINC Database Search


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

MMsINC code: MMs03323661

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S

SMILES:

S(=O)(=O)(NC#N)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C13H13N3O2S/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)19(17,18)15-9-14/h3-8,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7725 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -3.46148	SlogP: 1.66518	Reactive groups: 0

Topological Properties
Globularity: 0.134953	Sterimol/B1: 3.3028	Sterimol/B2: 4.72761	Sterimol/B3: 5.11633
Sterimol/B4: 5.26547	Sterimol/L: 12.5031

Surface and Volume Properties
Accessible surface: 468.338	Positive charged surface: 273.216	Negative charged surface: 187.265	Volume: 245.75
Hydrophobic surface: 310.196	Hydrophilic surface: 158.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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.