MMsINC Database Search


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

MMsINC code: MMs00725095

Type: Neutral
Formula: C₂₀H₁₉NOS

SMILES:

S(CCNC(=O)Cc1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C20H19NOS/c22-20(21-13-14-23-18-10-2-1-3-11-18)15-17-9-6-8-16-7-4-5-12-19(16)17/h1-12H,13-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3564 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -6.2861	SlogP: 4.29077	Reactive groups: 0

Topological Properties
Globularity: 0.0434685	Sterimol/B1: 3.25282	Sterimol/B2: 4.58697	Sterimol/B3: 4.80412
Sterimol/B4: 4.92244	Sterimol/L: 18.9285

Surface and Volume Properties
Accessible surface: 609.074	Positive charged surface: 336.828	Negative charged surface: 263.576	Volume: 320.875
Hydrophobic surface: 536.256	Hydrophilic surface: 72.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.