MMsINC Database Search


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MMsINC code: MMs02108195

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)=60.2147 kcal/mol

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

Topological Properties
Globularity: 0.0508456	Sterimol/B1: 2.84247	Sterimol/B2: 3.1445	Sterimol/B3: 3.47305
Sterimol/B4: 6.46853	Sterimol/L: 13.1652

Surface and Volume Properties
Accessible surface: 444.553	Positive charged surface: 199.129	Negative charged surface: 245.425	Volume: 234.75
Hydrophobic surface: 366.32	Hydrophilic surface: 78.233

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.