MMsINC Database Search


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MMsINC code: MMs00484364

Type: Neutral
Formula: C₄H₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C4H8N2O3S/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.13483 kcal/mol

Physical Properties
Molecular Weight: 164.185 g/mol	logS: -0.60414	SlogP: -0.7898	Reactive groups: 0

Topological Properties
Globularity: 0.0693173	Sterimol/B1: 2.74367	Sterimol/B2: 2.89212	Sterimol/B3: 3.04765
Sterimol/B4: 4.10647	Sterimol/L: 11.0311

Surface and Volume Properties
Accessible surface: 331.352	Positive charged surface: 200.872	Negative charged surface: 130.48	Volume: 132.5
Hydrophobic surface: 43.997	Hydrophilic surface: 287.355

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.