MMsINC Database Search


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

MMsINC code: MMs01050573

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1ccc(C)c1CCNC(=O)CN1c2c(CCC1=O)cccc2

InChI:

InChI=1/C18H20N2O2S/c1-13-9-11-23-16(13)8-10-19-17(21)12-20-15-5-3-2-4-14(15)6-7-18(20)22/h2-5,9,11H,6-8,10,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1778 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -3.51585	SlogP: 2.69456	Reactive groups: 0

Topological Properties
Globularity: 0.080202	Sterimol/B1: 3.22708	Sterimol/B2: 3.60122	Sterimol/B3: 3.74333
Sterimol/B4: 6.58947	Sterimol/L: 15.9337

Surface and Volume Properties
Accessible surface: 588.427	Positive charged surface: 341.692	Negative charged surface: 246.735	Volume: 316.25
Hydrophobic surface: 507.96	Hydrophilic surface: 80.467

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.