MMsINC Database Search


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MMsINC code: MMs00847150

Type: Neutral
Formula: C₅H₇NO₃S

SMILES:

S1CC(NC(=O)C1)C(O)=O

InChI:

InChI=1/C5H7NO3S/c7-4-2-10-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1654 kcal/mol

Physical Properties
Molecular Weight: 161.181 g/mol	logS: -0.89967	SlogP: -0.6974	Reactive groups: 0

Topological Properties
Globularity: 0.108952	Sterimol/B1: 2.5535	Sterimol/B2: 2.74744	Sterimol/B3: 3.12195
Sterimol/B4: 5.07463	Sterimol/L: 10.0629

Surface and Volume Properties
Accessible surface: 308.864	Positive charged surface: 180.246	Negative charged surface: 128.618	Volume: 128.375
Hydrophobic surface: 106.121	Hydrophilic surface: 202.743

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

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Ions/Tautomers related molecules

MMs00847151
CHEMDIV-ZINC00259584