MMsINC Database Search


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MMsINC code: MMs00047985

Type: Neutral
Formula: C₁₃H₁₂OS₂

SMILES:

S1CCSC1c1c2c(ccc1O)cccc2

InChI:

InChI=1/C13H12OS2/c14-11-6-5-9-3-1-2-4-10(9)12(11)13-15-7-8-16-13/h1-6,13-14H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5664 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -4.8877	SlogP: 4.1195	Reactive groups: 0

Topological Properties
Globularity: 0.0430909	Sterimol/B1: 3.37411	Sterimol/B2: 3.51336	Sterimol/B3: 3.71389
Sterimol/B4: 6.43161	Sterimol/L: 12.5043

Surface and Volume Properties
Accessible surface: 423.199	Positive charged surface: 234.385	Negative charged surface: 180.424	Volume: 227.75
Hydrophobic surface: 327.901	Hydrophilic surface: 95.298

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.