MMsINC Database Search


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MMsINC code: MMs02304148

Type: Neutral
Formula: C₉H₁₄NO₃S+

SMILES:

S(OC)(=O)(=O)CCC[n+]1ccccc1

InChI:

InChI=1/C9H14NO3S/c1-13-14(11,12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4672 kcal/mol

Physical Properties
Molecular Weight: 216.281 g/mol	logS: -0.56386	SlogP: 0.6068	Reactive groups: 1

Topological Properties
Globularity: 0.0681834	Sterimol/B1: 3.02262	Sterimol/B2: 3.30937	Sterimol/B3: 3.72105
Sterimol/B4: 4.21453	Sterimol/L: 14.3023

Surface and Volume Properties
Accessible surface: 421.55	Positive charged surface: 282.545	Negative charged surface: 139.005	Volume: 196.625
Hydrophobic surface: 309.716	Hydrophilic surface: 111.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.