MMsINC Database Search


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

MMsINC code: MMs02520109

Type: Neutral
Formula: C₉H₁₁NS₂

SMILES:

s1cccc1C(=S)N1CCCC1

InChI:

InChI=1/C9H11NS2/c11-9(8-4-3-7-12-8)10-5-1-2-6-10/h3-4,7H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1429 kcal/mol

Physical Properties
Molecular Weight: 197.326 g/mol	logS: -3.25597	SlogP: 2.5194	Reactive groups: 0

Topological Properties
Globularity: 0.0662681	Sterimol/B1: 2.89977	Sterimol/B2: 3.35362	Sterimol/B3: 3.65083
Sterimol/B4: 5.20132	Sterimol/L: 11.7734

Surface and Volume Properties
Accessible surface: 383.537	Positive charged surface: 210.681	Negative charged surface: 172.857	Volume: 185.75
Hydrophobic surface: 319.978	Hydrophilic surface: 63.559

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.