MMsINC Database Search


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MMsINC code: MMs03206649

Type: Neutral
Formula: C₄H₈N₂O₃S

SMILES:

SCC(NC(=O)N)C(O)=O

InChI:

InChI=1/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.93811 kcal/mol

Physical Properties
Molecular Weight: 164.185 g/mol	logS: -0.69462	SlogP: -0.9623	Reactive groups: 1

Topological Properties
Globularity: 0.116787	Sterimol/B1: 2.56504	Sterimol/B2: 3.36014	Sterimol/B3: 3.59899
Sterimol/B4: 5.08727	Sterimol/L: 10.0949

Surface and Volume Properties
Accessible surface: 321.929	Positive charged surface: 206.334	Negative charged surface: 115.594	Volume: 131.25
Hydrophobic surface: 79.6037	Hydrophilic surface: 242.3253

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03206650
PUBCHEM-ZINC05131763