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ACROSORGANICS-ZINC06172562

MMsINC code: MMs00018832

Type: Ionized
Formula: C₅H₄NO₃S-

SMILES:

S(=O)(=O)([O-])c1cccnc1

InChI:

InChI=1/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2603 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.157 g/mol	logS: -0.24833	SlogP: -0.0143	Reactive groups: 0

Topological Properties
Globularity: 0.058864	Sterimol/B1: 2.65058	Sterimol/B2: 2.72303	Sterimol/B3: 3.22447
Sterimol/B4: 4.51384	Sterimol/L: 9.2459

Surface and Volume Properties
Accessible surface: 293.517	Positive charged surface: 129.408	Negative charged surface: 164.109	Volume: 120.125
Hydrophobic surface: 160.577	Hydrophilic surface: 132.94

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

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Parent related molecule:

MMs00018831
ACROSORGANICS-ZINC06172562