MMsINC Database Search


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MMsINC code: MMs02368820

Type: Neutral
Formula: C₁₂H₁₄S₂

SMILES:

S1CCCSC1=CCc1ccccc1

InChI:

InChI=1/C12H14S2/c1-2-5-11(6-3-1)7-8-12-13-9-4-10-14-12/h1-3,5-6,8H,4,7,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8983 kcal/mol

Physical Properties
Molecular Weight: 222.376 g/mol	logS: -4.38161	SlogP: 3.94057	Reactive groups: 0

Topological Properties
Globularity: 0.107286	Sterimol/B1: 3.05495	Sterimol/B2: 3.16728	Sterimol/B3: 4.29416
Sterimol/B4: 4.98399	Sterimol/L: 12.7641

Surface and Volume Properties
Accessible surface: 433.101	Positive charged surface: 255.953	Negative charged surface: 177.147	Volume: 219.375
Hydrophobic surface: 350.815	Hydrophilic surface: 82.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.