MMsINC Database Search


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MMsINC code: MMs02304149

Type: Neutral
Formula: C₇H₁₀NO₃S+

SMILES:

S(OC)(=O)(=O)c1ccc[n+](c1)C

InChI:

InChI=1/C7H10NO3S/c1-8-5-3-4-7(6-8)12(9,10)11-2/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.302 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.39161	SlogP: 0.2054	Reactive groups: 0

Topological Properties
Globularity: 0.124888	Sterimol/B1: 2.34017	Sterimol/B2: 3.34387	Sterimol/B3: 3.37675
Sterimol/B4: 5.93862	Sterimol/L: 9.6591

Surface and Volume Properties
Accessible surface: 358.423	Positive charged surface: 248.54	Negative charged surface: 109.883	Volume: 161.25
Hydrophobic surface: 230.523	Hydrophilic surface: 127.9

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.