MMsINC Database Search


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MMsINC code: MMs01969612

Type: Neutral
Formula: C₉H₁₀NO₂S₂+

SMILES:

S1C2C([n+]3c1cccc3)CS(=O)(=O)C2

InChI:

InChI=1/C9H10NO2S2/c11-14(12)5-7-8(6-14)13-9-3-1-2-4-10(7)9/h1-4,7-8H,5-6H2/q+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8419 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -1.73787	SlogP: 0.5134	Reactive groups: 0

Topological Properties
Globularity: 0.0716591	Sterimol/B1: 2.93785	Sterimol/B2: 3.23884	Sterimol/B3: 3.87975
Sterimol/B4: 4.26701	Sterimol/L: 11.8868

Surface and Volume Properties
Accessible surface: 386.423	Positive charged surface: 198.503	Negative charged surface: 187.92	Volume: 188.125
Hydrophobic surface: 243.253	Hydrophilic surface: 143.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.