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ASINEX-ZINC02569178

MMsINC code: MMs00275059

Type: Ionized
Formula: C₆H₇NO₃S

SMILES:

S(=O)(=O)([O-])c1[n+](cccc1)C

InChI:

InChI=1/C6H7NO3S/c1-7-5-3-2-4-6(7)11(8,9)10/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1665 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.192 g/mol	logS: -0.42921	SlogP: -0.2256	Reactive groups: 0

Topological Properties
Globularity: 0.0766514	Sterimol/B1: 2.48881	Sterimol/B2: 2.92029	Sterimol/B3: 3.13959
Sterimol/B4: 6.26646	Sterimol/L: 9.17972

Surface and Volume Properties
Accessible surface: 316.419	Positive charged surface: 167.797	Negative charged surface: 148.622	Volume: 140.625
Hydrophobic surface: 168.179	Hydrophilic surface: 148.24

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

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Parent related molecule:

MMs00275058
ASINEX-ZINC02569178