MMsINC Database Search


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

MMsINC code: MMs02668252

Type: Neutral
Formula: C₁₆H₁₆S₂

SMILES:

S1Cc2cc(CSCc3cc(C1)ccc3)ccc2

InChI:

InChI=1/C16H16S2/c1-3-13-7-14(4-1)10-18-12-16-6-2-5-15(8-16)11-17-9-13/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5135 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -5.20606	SlogP: 5.9324	Reactive groups: 0

Topological Properties
Globularity: 0.140994	Sterimol/B1: 2.1823	Sterimol/B2: 4.17603	Sterimol/B3: 4.53999
Sterimol/B4: 5.45561	Sterimol/L: 12.1359

Surface and Volume Properties
Accessible surface: 452.681	Positive charged surface: 263.389	Negative charged surface: 189.293	Volume: 267.875
Hydrophobic surface: 348.287	Hydrophilic surface: 104.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.