MMsINC Database Search


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MMsINC code: MMs03399388

Type: Neutral
Formula: C₁₃H₁₇NS₂

SMILES:

s1c2c(nc1SCCCCCC)cccc2

InChI:

InChI=1/C13H17NS2/c1-2-3-4-7-10-15-13-14-11-8-5-6-9-12(11)16-13/h5-6,8-9H,2-4,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4633 kcal/mol

Physical Properties
Molecular Weight: 251.418 g/mol	logS: -5.76777	SlogP: 4.9687	Reactive groups: 0

Topological Properties
Globularity: 0.0126309	Sterimol/B1: 2.37508	Sterimol/B2: 2.37566	Sterimol/B3: 3.81289
Sterimol/B4: 4.3515	Sterimol/L: 18.2371

Surface and Volume Properties
Accessible surface: 513.682	Positive charged surface: 312.828	Negative charged surface: 200.854	Volume: 253.625
Hydrophobic surface: 415.638	Hydrophilic surface: 98.044

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.