MMsINC Database Search


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MMsINC code: MMs01722201

Type: Neutral
Formula: C₁₁H₁₁NS₂

SMILES:

s1c2c(nc1SCC(C)=C)cccc2

InChI:

InChI=1/C11H11NS2/c1-8(2)7-13-11-12-9-5-3-4-6-10(9)14-11/h3-6H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9041 kcal/mol

Physical Properties
Molecular Weight: 221.348 g/mol	logS: -4.20631	SlogP: 3.9645	Reactive groups: 0

Topological Properties
Globularity: 0.0439238	Sterimol/B1: 2.43706	Sterimol/B2: 3.23599	Sterimol/B3: 4.37156
Sterimol/B4: 4.48809	Sterimol/L: 14.4102

Surface and Volume Properties
Accessible surface: 433.755	Positive charged surface: 217.25	Negative charged surface: 216.504	Volume: 209.75
Hydrophobic surface: 324.806	Hydrophilic surface: 108.949

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

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Ions/Tautomers related molecules: no related molecules available.