MMsINC Database Search


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MMsINC code: MMs01260672

Type: Neutral
Formula: C₉H₁₃NO₃S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCOCC1)C

InChI:

InChI=1/C9H13NO3S2/c1-8-2-3-9(14-8)15(11,12)10-4-6-13-7-5-10/h2-3H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8001 kcal/mol

Physical Properties
Molecular Weight: 247.339 g/mol	logS: -1.86832	SlogP: 1.07742	Reactive groups: 0

Topological Properties
Globularity: 0.0904816	Sterimol/B1: 2.50905	Sterimol/B2: 3.05787	Sterimol/B3: 4.55345
Sterimol/B4: 4.66266	Sterimol/L: 12.6842

Surface and Volume Properties
Accessible surface: 423.777	Positive charged surface: 263.635	Negative charged surface: 160.143	Volume: 209.875
Hydrophobic surface: 355.231	Hydrophilic surface: 68.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.