MMsINC Database Search


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MMsINC code: MMs01727958

Type: Neutral
Formula: C₇H₉NO₃S

SMILES:

S(O)(=O)(=O)CCc1ncccc1

InChI:

InChI=1/C7H9NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,5H,4,6H2,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.57876 kcal/mol

Physical Properties
Molecular Weight: 187.219 g/mol	logS: -0.33524	SlogP: -0.05383	Reactive groups: 0

Topological Properties
Globularity: 0.058992	Sterimol/B1: 2.52327	Sterimol/B2: 2.84221	Sterimol/B3: 3.4665
Sterimol/B4: 4.80136	Sterimol/L: 12.245

Surface and Volume Properties
Accessible surface: 365.792	Positive charged surface: 201.499	Negative charged surface: 164.293	Volume: 157.625
Hydrophobic surface: 235.174	Hydrophilic surface: 130.618

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01727959
FRINTON-ZINC02022066