MMsINC Database Search


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MMsINC code: MMs02254613

Type: Ionized
Formula: C₉H₁₃NO₃S

SMILES:

S(=O)(=O)([O-])CCC[n+]1ccccc1C

InChI:

InChI=1/C9H13NO3S/c1-9-5-2-3-6-10(9)7-4-8-14(11,12)13/h2-3,5-6H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2767 kcal/mol

Physical Properties
Molecular Weight: 215.273 g/mol	logS: -0.60359	SlogP: 0.48422	Reactive groups: 0

Topological Properties
Globularity: 0.106989	Sterimol/B1: 2.17216	Sterimol/B2: 3.17294	Sterimol/B3: 3.75427
Sterimol/B4: 6.49856	Sterimol/L: 13.1158

Surface and Volume Properties
Accessible surface: 409.521	Positive charged surface: 218.386	Negative charged surface: 191.135	Volume: 192.625
Hydrophobic surface: 270.5	Hydrophilic surface: 139.021

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

search links for this molecule:

Parent related molecule:

MMs02254612
NCID-ZINC01601733