MMsINC Database Search


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

NCID-ZINC04775654

MMsINC code: MMs02404181

Type: Neutral
Formula: C₁₀H₁₅NS

SMILES:

SCCNCCc1ccccc1

InChI:

InChI=1/C10H15NS/c12-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1065 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.303 g/mol	logS: -2.17531	SlogP: 1.74847	Reactive groups: 1

Topological Properties
Globularity: 0.0584531	Sterimol/B1: 2.82862	Sterimol/B2: 3.60927	Sterimol/B3: 3.66844
Sterimol/B4: 3.81047	Sterimol/L: 14.9297

Surface and Volume Properties
Accessible surface: 427.38	Positive charged surface: 272.299	Negative charged surface: 155.081	Volume: 195.25
Hydrophobic surface: 353.379	Hydrophilic surface: 74.001

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

MMs02404182
NCID-ZINC04775654