MMsINC Database Search


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MMsINC code: MMs02108194

Type: Neutral
Formula: C₁₄H₁₀OS₂

SMILES:

S1C\C(=C/c2ccccc2)\C(=O)c2ccsc12

InChI:

InChI=1/C14H10OS2/c15-13-11(8-10-4-2-1-3-5-10)9-17-14-12(13)6-7-16-14/h1-8H,9H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9308 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -5.10835	SlogP: 4.1201	Reactive groups: 1

Topological Properties
Globularity: 0.0363425	Sterimol/B1: 2.30256	Sterimol/B2: 3.51867	Sterimol/B3: 3.8937
Sterimol/B4: 4.76109	Sterimol/L: 14.4748

Surface and Volume Properties
Accessible surface: 442.81	Positive charged surface: 191.175	Negative charged surface: 251.634	Volume: 234.5
Hydrophobic surface: 361.796	Hydrophilic surface: 81.014

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.