MMsINC Database Search


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MMsINC code: MMs03761369

Type: Neutral
Formula: C₁₁H₁₆S₂

SMILES:

S(=[CH]C(SC)c1ccccc1)(C)C

InChI:

InChI=1/C11H16S2/c1-12-11(9-13(2)3)10-7-5-4-6-8-10/h4-9,11H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1211 kcal/mol

Physical Properties
Molecular Weight: 212.381 g/mol	logS: -3.19336	SlogP: 3.22589	Reactive groups: 0

Topological Properties
Globularity: 0.252028	Sterimol/B1: 2.21578	Sterimol/B2: 2.94022	Sterimol/B3: 4.22783
Sterimol/B4: 7.09221	Sterimol/L: 11.7818

Surface and Volume Properties
Accessible surface: 421.876	Positive charged surface: 240.656	Negative charged surface: 181.219	Volume: 218.125
Hydrophobic surface: 362.411	Hydrophilic surface: 59.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.