MMsINC Database Search


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

MMsINC code: MMs02128132

Type: Neutral
Formula: C₁₁H₁₁NS₂

SMILES:

S1CCCSC1c1ccc(cc1)C#N

InChI:

InChI=1/C11H11NS2/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h2-5,11H,1,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7841 kcal/mol

Physical Properties
Molecular Weight: 221.348 g/mol	logS: -3.92447	SlogP: 3.52248	Reactive groups: 0

Topological Properties
Globularity: 0.0788739	Sterimol/B1: 2.71575	Sterimol/B2: 3.66133	Sterimol/B3: 3.66573
Sterimol/B4: 4.88019	Sterimol/L: 14.2878

Surface and Volume Properties
Accessible surface: 418.019	Positive charged surface: 236.325	Negative charged surface: 181.694	Volume: 210.75
Hydrophobic surface: 276.157	Hydrophilic surface: 141.862

Pharmacophoric Properties
Hydrogen bond donors: 0	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.