MMsINC Database Search


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

MMsINC code: MMs00695502

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NCCCC)cccc2

InChI:

InChI=1/C14H18N2O2S/c1-2-3-8-15-13(17)9-12-14(18)16-10-6-4-5-7-11(10)19-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,17)(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0433 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.8559	SlogP: 2.4058	Reactive groups: 0

Topological Properties
Globularity: 0.0625565	Sterimol/B1: 2.57	Sterimol/B2: 4.24065	Sterimol/B3: 4.68634
Sterimol/B4: 6.18019	Sterimol/L: 15.6043

Surface and Volume Properties
Accessible surface: 522.225	Positive charged surface: 332.16	Negative charged surface: 190.065	Volume: 264.875
Hydrophobic surface: 363.007	Hydrophilic surface: 159.218

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: no related molecules available.