MMsINC Database Search


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MMsINC code: MMs03365743

Type: Neutral
Formula: C₁₂H₁₆S₂

SMILES:

S1C(CSC1C(C)c1ccccc1)C

InChI:

InChI=1/C12H16S2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5118 kcal/mol

Physical Properties
Molecular Weight: 224.392 g/mol	logS: -3.96222	SlogP: 3.9847	Reactive groups: 0

Topological Properties
Globularity: 0.104581	Sterimol/B1: 3.01233	Sterimol/B2: 3.48258	Sterimol/B3: 3.78303
Sterimol/B4: 4.17261	Sterimol/L: 13.4576

Surface and Volume Properties
Accessible surface: 432.194	Positive charged surface: 269.322	Negative charged surface: 162.873	Volume: 223.625
Hydrophobic surface: 345.725	Hydrophilic surface: 86.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.