MMsINC Database Search


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MMsINC code: MMs00433374

Type: Neutral
Formula: C₁₀H₁₅O₃S₂+

SMILES:

[S+](C(CS(O)(=O)=O)c1ccccc1)(C)C

InChI:

InChI=1/C10H14O3S2/c1-14(2)10(8-15(11,12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3198 kcal/mol

Physical Properties
Molecular Weight: 247.359 g/mol	logS: -2.24049	SlogP: 1.0232	Reactive groups: 0

Topological Properties
Globularity: 0.308427	Sterimol/B1: 2.36109	Sterimol/B2: 3.29172	Sterimol/B3: 4.50136
Sterimol/B4: 6.25369	Sterimol/L: 12.2891

Surface and Volume Properties
Accessible surface: 423.495	Positive charged surface: 234.496	Negative charged surface: 188.999	Volume: 219.125
Hydrophobic surface: 261.401	Hydrophilic surface: 162.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00433375
ASINEX-ZINC05003883