MMsINC Database Search


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

MMsINC code: MMs02139371

Type: Neutral
Formula: C₁₅H₁₆N₂OS₃

SMILES:

S1CCN(CC1)C(SCC1=CC(=O)Nc2c1cccc2)=S

InChI:

InChI=1/C15H16N2OS3/c18-14-9-11(12-3-1-2-4-13(12)16-14)10-21-15(19)17-5-7-20-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4205 kcal/mol

Physical Properties
Molecular Weight: 336.504 g/mol	logS: -5.95182	SlogP: 3.089	Reactive groups: 0

Topological Properties
Globularity: 0.0967385	Sterimol/B1: 2.48546	Sterimol/B2: 4.32194	Sterimol/B3: 4.96323
Sterimol/B4: 7.7496	Sterimol/L: 15.2994

Surface and Volume Properties
Accessible surface: 541.982	Positive charged surface: 311.995	Negative charged surface: 229.987	Volume: 300.875
Hydrophobic surface: 353.844	Hydrophilic surface: 188.138

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.