MMsINC Database Search


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MMsINC code: MMs02394895

Type: Neutral
Formula: C₈H₁₁NOS₂

SMILES:

SCc1c([O-])c([nH+]cc1CS)C

InChI:

InChI=1/C8H11NOS2/c1-5-8(10)7(4-12)6(3-11)2-9-5/h2,10-12H,3-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6034 kcal/mol

Physical Properties
Molecular Weight: 201.314 g/mol	logS: -2.23828	SlogP: 2.34532	Reactive groups: 1

Topological Properties
Globularity: 0.081764	Sterimol/B1: 2.71081	Sterimol/B2: 3.25286	Sterimol/B3: 4.09193
Sterimol/B4: 4.53777	Sterimol/L: 10.8325

Surface and Volume Properties
Accessible surface: 378.472	Positive charged surface: 236.027	Negative charged surface: 142.445	Volume: 182.75
Hydrophobic surface: 213.236	Hydrophilic surface: 165.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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.