MMsINC Database Search


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

MMsINC code: MMs03781342

Type: Neutral
Formula: C₁₇H₁₅NOS

SMILES:

S1CCN2C1(c1c(c(ccc1)C)C2=O)c1ccccc1

InChI:

InChI=1/C17H15NOS/c1-12-6-5-9-14-15(12)16(19)18-10-11-20-17(14,18)13-7-3-2-4-8-13/h2-9H,10-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8651 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -4.98592	SlogP: 3.71022	Reactive groups: 0

Topological Properties
Globularity: 0.280642	Sterimol/B1: 3.29889	Sterimol/B2: 4.64171	Sterimol/B3: 4.85955
Sterimol/B4: 5.62642	Sterimol/L: 12.4032

Surface and Volume Properties
Accessible surface: 480.228	Positive charged surface: 282.698	Negative charged surface: 197.53	Volume: 270.375
Hydrophobic surface: 420.687	Hydrophilic surface: 59.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.