MMsINC Database Search


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MMsINC code: MMs02362255

Type: Neutral
Formula: C₁₅H₁₅NOS₂

SMILES:

S(C(=O)Nc1ccc(SC)cc1)c1ccccc1C

InChI:

InChI=1/C15H15NOS2/c1-11-5-3-4-6-14(11)19-15(17)16-12-7-9-13(18-2)10-8-12/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.149 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -5.64054	SlogP: 5.04112	Reactive groups: 0

Topological Properties
Globularity: 0.0752196	Sterimol/B1: 2.18397	Sterimol/B2: 3.02177	Sterimol/B3: 4.74897
Sterimol/B4: 6.13388	Sterimol/L: 16.5893

Surface and Volume Properties
Accessible surface: 524.801	Positive charged surface: 268.996	Negative charged surface: 255.806	Volume: 273.125
Hydrophobic surface: 417.354	Hydrophilic surface: 107.447

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.