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MMsINC code: MMs02114196

Type: Ionized
Formula: C₅H₅NO₄S-2

SMILES:

S1CC(NC1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/p-2/t2-,3+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3779 kcal/mol

Physical Properties
Molecular Weight: 175.164 g/mol	logS: -0.89151	SlogP: -3.4827	Reactive groups: 0

Topological Properties
Globularity: 0.203066	Sterimol/B1: 2.41613	Sterimol/B2: 2.8266	Sterimol/B3: 3.73576
Sterimol/B4: 4.56824	Sterimol/L: 10.6176

Surface and Volume Properties
Accessible surface: 312.876	Positive charged surface: 123.588	Negative charged surface: 189.289	Volume: 131.25
Hydrophobic surface: 79.0259	Hydrophilic surface: 233.8501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02114195
KEYORGANICS-ZINC03883774