MMsINC Database Search


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

MMsINC code: MMs00095386

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S(CC)C1=Nc2c(cccc2)C(=O)N1CC(C)=C

InChI:

InChI=1/C14H16N2OS/c1-4-18-14-15-12-8-6-5-7-11(12)13(17)16(14)9-10(2)3/h5-8H,2,4,9H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0963 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -3.97369	SlogP: 3.4591	Reactive groups: 0

Topological Properties
Globularity: 0.0857498	Sterimol/B1: 2.53564	Sterimol/B2: 3.12571	Sterimol/B3: 3.30241
Sterimol/B4: 9.07641	Sterimol/L: 12.4457

Surface and Volume Properties
Accessible surface: 482.788	Positive charged surface: 304.133	Negative charged surface: 178.655	Volume: 254.125
Hydrophobic surface: 368.78	Hydrophilic surface: 114.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.