MMsINC Database Search


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

MMsINC code: MMs00847417

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCCC1)CC=C

InChI:

InChI=1/C18H22N2O2S/c1-2-10-20-15-11-13(8-9-16(15)23-12-17(20)21)18(22)19-14-6-4-3-5-7-14/h2,8-9,11,14H,1,3-7,10,12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4312 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.76472	SlogP: 3.3738	Reactive groups: 0

Topological Properties
Globularity: 0.0482571	Sterimol/B1: 2.25177	Sterimol/B2: 3.29153	Sterimol/B3: 3.45695
Sterimol/B4: 8.61656	Sterimol/L: 16.5483

Surface and Volume Properties
Accessible surface: 578.999	Positive charged surface: 376.508	Negative charged surface: 202.491	Volume: 317.625
Hydrophobic surface: 421.581	Hydrophilic surface: 157.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.