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MMsINC code: MMs01079723

Type: Neutral
Formula: C₉H₁₄NO₃S+

SMILES:

S(O)(=O)(=O)CCC[n+]1ccc(cc1)C

InChI:

InChI=1/C9H13NO3S/c1-9-3-6-10(7-4-9)5-2-8-14(11,12)13/h3-4,6-7H,2,5,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0029 kcal/mol

Physical Properties
Molecular Weight: 216.281 g/mol	logS: -0.6926	SlogP: 0.26112	Reactive groups: 0

Topological Properties
Globularity: 0.0775705	Sterimol/B1: 2.71934	Sterimol/B2: 3.62033	Sterimol/B3: 3.62405
Sterimol/B4: 3.9808	Sterimol/L: 14.5073

Surface and Volume Properties
Accessible surface: 428.979	Positive charged surface: 267.74	Negative charged surface: 161.238	Volume: 196
Hydrophobic surface: 269.56	Hydrophilic surface: 159.419

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01079724
CHEMSTAR-ZINC02028695