MMsINC Database Search


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

MMsINC code: MMs02904838

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S1C(C)C(=C(C(=O)N)C1=N)c1ccc(cc1)CC

InChI:

InChI=1/C14H16N2OS/c1-3-9-4-6-10(7-5-9)11-8(2)18-14(16)12(11)13(15)17/h4-8,16H,3H2,1-2H3,(H2,15,17)/b16-14+/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3848 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -5.20714	SlogP: 2.60044	Reactive groups: 0

Topological Properties
Globularity: 0.11878	Sterimol/B1: 2.92136	Sterimol/B2: 3.82843	Sterimol/B3: 4.8296
Sterimol/B4: 4.95378	Sterimol/L: 14.2308

Surface and Volume Properties
Accessible surface: 475.267	Positive charged surface: 278.855	Negative charged surface: 196.412	Volume: 253.25
Hydrophobic surface: 249.8	Hydrophilic surface: 225.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02904839
PUBCHEM-ZINC02584875