MMsINC Database Search


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

MMsINC code: MMs00467552

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S1CC2N(C1)C(=O)CN(CCc1ccccc1)C2=O

InChI:

InChI=1/C14H16N2O2S/c17-13-8-15(7-6-11-4-2-1-3-5-11)14(18)12-9-19-10-16(12)13/h1-5,12H,6-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7704 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.54813	SlogP: 0.97277	Reactive groups: 0

Topological Properties
Globularity: 0.0377597	Sterimol/B1: 2.49578	Sterimol/B2: 3.45702	Sterimol/B3: 4.08334
Sterimol/B4: 4.6314	Sterimol/L: 15.7397

Surface and Volume Properties
Accessible surface: 490.122	Positive charged surface: 298.923	Negative charged surface: 191.2	Volume: 257.5
Hydrophobic surface: 363.884	Hydrophilic surface: 126.238

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.