MMsINC Database Search


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

MMsINC code: MMs02139930

Type: Neutral
Formula: C₁₄H₁₂N₂O₂S

SMILES:

S1(=O)(=O)C(C#N)C(CC(C)=C1C#N)c1ccccc1

InChI:

InChI=1/C14H12N2O2S/c1-10-7-12(11-5-3-2-4-6-11)14(9-16)19(17,18)13(10)8-15/h2-6,12,14H,7H2,1H3/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9858 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -2.77946	SlogP: 2.27847	Reactive groups: 0

Topological Properties
Globularity: 0.180457	Sterimol/B1: 2.20686	Sterimol/B2: 4.04574	Sterimol/B3: 4.47246
Sterimol/B4: 6.60048	Sterimol/L: 14.159

Surface and Volume Properties
Accessible surface: 462.267	Positive charged surface: 207.37	Negative charged surface: 254.897	Volume: 244.875
Hydrophobic surface: 278.609	Hydrophilic surface: 183.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.