MMsINC Database Search


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MMsINC code: MMs03096500

Type: Neutral
Formula: C₁₆H₁₆NOS₂+

SMILES:

S(C(SC)=C([n+]1ccccc1)C(=O)c1ccccc1)C

InChI:

InChI=1/C16H16NOS2/c1-19-16(20-2)14(17-11-7-4-8-12-17)15(18)13-9-5-3-6-10-13/h3-12H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.958 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -4.77225	SlogP: 3.7091	Reactive groups: 1

Topological Properties
Globularity: 0.183132	Sterimol/B1: 2.27045	Sterimol/B2: 4.9656	Sterimol/B3: 5.23612
Sterimol/B4: 5.6579	Sterimol/L: 13.0974

Surface and Volume Properties
Accessible surface: 514.646	Positive charged surface: 289.813	Negative charged surface: 224.833	Volume: 287
Hydrophobic surface: 441.183	Hydrophilic surface: 73.463

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