MMsINC Database Search


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MMsINC code: MMs00433376

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1113 kcal/mol

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

Topological Properties
Globularity: 0.297425	Sterimol/B1: 2.14565	Sterimol/B2: 3.52511	Sterimol/B3: 5.02801
Sterimol/B4: 5.47448	Sterimol/L: 12.2944

Surface and Volume Properties
Accessible surface: 418.007	Positive charged surface: 235.716	Negative charged surface: 182.292	Volume: 216.5
Hydrophobic surface: 259.561	Hydrophilic surface: 158.446

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

MMs00433377
ASINEX-ZINC05003884