MMsINC Database Search


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

MMsINC code: MMs02495811

Type: Neutral
Formula: C₂₀H₃₄NS₂+

SMILES:

S(CCCCCC)C(SCCCCCC)=Cc1[n+](cccc1)C

InChI:

InChI=1/C20H34NS2/c1-4-6-8-12-16-22-20(23-17-13-9-7-5-2)18-19-14-10-11-15-21(19)3/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.718 kcal/mol

Physical Properties
Molecular Weight: 352.631 g/mol	logS: -6.88321	SlogP: 6.7957	Reactive groups: 0

Topological Properties
Globularity: 0.0296718	Sterimol/B1: 2.14035	Sterimol/B2: 2.99539	Sterimol/B3: 4.02821
Sterimol/B4: 12.4481	Sterimol/L: 20.1679

Surface and Volume Properties
Accessible surface: 730.212	Positive charged surface: 558.401	Negative charged surface: 171.811	Volume: 385.25
Hydrophobic surface: 593.032	Hydrophilic surface: 137.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.