MMsINC Database Search


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MMsINC code: MMs02420770

Type: Neutral
Formula: C₁₀H₁₅S₂+

SMILES:

[S+](Cc1ccccc1)(CSC)C

InChI:

InChI=1/C10H15S2/c1-11-9-12(2)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6755 kcal/mol

Physical Properties
Molecular Weight: 199.362 g/mol	logS: -2.91732	SlogP: 3.0216	Reactive groups: 0

Topological Properties
Globularity: 0.113641	Sterimol/B1: 2.18749	Sterimol/B2: 3.00957	Sterimol/B3: 4.17714
Sterimol/B4: 5.15527	Sterimol/L: 13.0558

Surface and Volume Properties
Accessible surface: 419.018	Positive charged surface: 251.223	Negative charged surface: 167.795	Volume: 206.875
Hydrophobic surface: 356.871	Hydrophilic surface: 62.147

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.