MMsINC Database Search


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

MMsINC code: MMs02201275

Type: Neutral
Formula: C₁₃H₁₁NO₂S

SMILES:

S(=O)(=O)(CCC#N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H11NO2S/c14-8-3-9-17(15,16)13-7-6-11-4-1-2-5-12(11)10-13/h1-2,4-7,10H,3,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9582 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -3.66274	SlogP: 2.52718	Reactive groups: 0

Topological Properties
Globularity: 0.0729479	Sterimol/B1: 3.76482	Sterimol/B2: 3.94501	Sterimol/B3: 4.29985
Sterimol/B4: 4.4971	Sterimol/L: 14.5849

Surface and Volume Properties
Accessible surface: 453.194	Positive charged surface: 218.173	Negative charged surface: 223.949	Volume: 223.875
Hydrophobic surface: 318.254	Hydrophilic surface: 134.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.