MMsINC Database Search


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MMsINC code: MMs00626074

Type: Neutral
Formula: C₁₅H₁₅NOS₂

SMILES:

S(CC(=O)Nc1cc(SC)ccc1)c1ccccc1

InChI:

InChI=1/C15H15NOS2/c1-18-14-9-5-6-12(10-14)16-15(17)11-19-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3812 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -5.42411	SlogP: 4.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0124035	Sterimol/B1: 2.34805	Sterimol/B2: 3.13172	Sterimol/B3: 3.21707
Sterimol/B4: 4.73467	Sterimol/L: 18.9405

Surface and Volume Properties
Accessible surface: 541.066	Positive charged surface: 276.78	Negative charged surface: 264.287	Volume: 277.25
Hydrophobic surface: 421.933	Hydrophilic surface: 119.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.