MMsINC Database Search


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MMsINC code: MMs03904635

Type: Neutral
Formula: C₁₁H₁₅S₂+

SMILES:

[S+](\C=C(/SC)\c1ccccc1)(C)C

InChI:

InChI=1/C11H15S2/c1-12-11(9-13(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3/q+1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8511 kcal/mol

Physical Properties
Molecular Weight: 211.373 g/mol	logS: -3.54994	SlogP: 3.2259	Reactive groups: 0

Topological Properties
Globularity: 0.20055	Sterimol/B1: 2.5122	Sterimol/B2: 3.28468	Sterimol/B3: 3.76131
Sterimol/B4: 7.71	Sterimol/L: 10.9517

Surface and Volume Properties
Accessible surface: 431.23	Positive charged surface: 256.663	Negative charged surface: 174.567	Volume: 217
Hydrophobic surface: 341.611	Hydrophilic surface: 89.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.