MMsINC Database Search


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

MMsINC code: MMs00987494

Type: Neutral
Formula: C₁₈H₂₁NOS₂

SMILES:

s1cc(c2CCCCc12)C(=O)NCCc1ccc(SC)cc1

InChI:

InChI=1/C18H21NOS2/c1-21-14-8-6-13(7-9-14)10-11-19-18(20)16-12-22-17-5-3-2-4-15(16)17/h6-9,12H,2-5,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8793 kcal/mol

Physical Properties
Molecular Weight: 331.504 g/mol	logS: -5.12434	SlogP: 4.32121	Reactive groups: 0

Topological Properties
Globularity: 0.0398869	Sterimol/B1: 2.70227	Sterimol/B2: 2.84204	Sterimol/B3: 4.79081
Sterimol/B4: 6.18064	Sterimol/L: 19.4578

Surface and Volume Properties
Accessible surface: 598.6	Positive charged surface: 354.359	Negative charged surface: 244.241	Volume: 321.5
Hydrophobic surface: 519.097	Hydrophilic surface: 79.503

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.