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AURORAFEINCHEMIE-ZINC04024205

MMsINC code: MMs00461013

Type: Ionized
Formula: C₄H₄NO₃S-

SMILES:

S1CC(NC1=O)C(=O)[O-]

InChI:

InChI=1/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/p-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.44953 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.146 g/mol	logS: -1.21608	SlogP: -1.4387	Reactive groups: 0

Topological Properties
Globularity: 0.139391	Sterimol/B1: 2.39088	Sterimol/B2: 2.54285	Sterimol/B3: 3.08327
Sterimol/B4: 5.07004	Sterimol/L: 9.26618

Surface and Volume Properties
Accessible surface: 280.541	Positive charged surface: 122.8	Negative charged surface: 157.741	Volume: 109.5
Hydrophobic surface: 62.9114	Hydrophilic surface: 217.6296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00461012
AURORAFEINCHEMIE-ZINC04024205