MMsINC Database Search


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MMsINC code: MMs03237095

Type: Neutral
Formula: C₁₀H₁₁NS₂

SMILES:

s1c2c(nc1SCCC)cccc2

InChI:

InChI=1/C10H11NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5614 kcal/mol

Physical Properties
Molecular Weight: 209.337 g/mol	logS: -4.22211	SlogP: 3.7984	Reactive groups: 0

Topological Properties
Globularity: 0.0140484	Sterimol/B1: 2.37462	Sterimol/B2: 2.37607	Sterimol/B3: 3.35808
Sterimol/B4: 4.48568	Sterimol/L: 14.6669

Surface and Volume Properties
Accessible surface: 421.664	Positive charged surface: 230.201	Negative charged surface: 191.464	Volume: 198.875
Hydrophobic surface: 323.739	Hydrophilic surface: 97.925

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.