MMsINC Database Search


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MMsINC code: MMs01727959

Type: Ionized
Formula: C₇H₈NO₃S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9043 kcal/mol

Physical Properties
Molecular Weight: 186.211 g/mol	logS: -0.40676	SlogP: 0.16927	Reactive groups: 0

Topological Properties
Globularity: 0.0838194	Sterimol/B1: 2.49434	Sterimol/B2: 3.05002	Sterimol/B3: 3.18608
Sterimol/B4: 4.84357	Sterimol/L: 11.6481

Surface and Volume Properties
Accessible surface: 359.163	Positive charged surface: 174.814	Negative charged surface: 184.349	Volume: 155.5
Hydrophobic surface: 231.266	Hydrophilic surface: 127.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01727958
FRINTON-ZINC02022066