MMsINC Database Search


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MMsINC code: MMs03521296

Type: Neutral
Formula: C₁₀H₁₅O₂S+

SMILES:

[S+](CCc1cc(O)c(O)cc1)(C)C

InChI:

InChI=1/C10H14O2S/c1-13(2)6-5-8-3-4-9(11)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H-,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.172 kcal/mol

Physical Properties
Molecular Weight: 199.294 g/mol	logS: -1.55751	SlogP: 1.51817	Reactive groups: 0

Topological Properties
Globularity: 0.0798606	Sterimol/B1: 2.60958	Sterimol/B2: 2.65608	Sterimol/B3: 3.86051
Sterimol/B4: 4.91633	Sterimol/L: 13.3213

Surface and Volume Properties
Accessible surface: 421.767	Positive charged surface: 286.292	Negative charged surface: 135.476	Volume: 199.25
Hydrophobic surface: 263.398	Hydrophilic surface: 158.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.