MMsINC Database Search


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MMsINC code: MMs03076329

Type: Neutral
Formula: C₅H₈N₂O₄S

SMILES:

S(N=O)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C5H8N2O4S/c1-3(8)6-4(5(9)10)2-12-7-11/h4H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8964 kcal/mol

Physical Properties
Molecular Weight: 192.195 g/mol	logS: -1.29753	SlogP: -0.0097	Reactive groups: 0

Topological Properties
Globularity: 0.119519	Sterimol/B1: 2.63968	Sterimol/B2: 2.81588	Sterimol/B3: 3.24876
Sterimol/B4: 6.09995	Sterimol/L: 9.74057

Surface and Volume Properties
Accessible surface: 354.072	Positive charged surface: 161.08	Negative charged surface: 192.991	Volume: 153.375
Hydrophobic surface: 225.152	Hydrophilic surface: 128.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03076330
PUBCHEM-ZINC03793136