MMsINC Database Search


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MMsINC code: MMs02159801

Type: Neutral
Formula: C₆H₁₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C6H12N2O3S/c1-2-8-6(11)12-3-4(7)5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.48936 kcal/mol

Physical Properties
Molecular Weight: 192.239 g/mol	logS: -0.82536	SlogP: -0.139	Reactive groups: 0

Topological Properties
Globularity: 0.0408224	Sterimol/B1: 2.87132	Sterimol/B2: 2.9439	Sterimol/B3: 3.44492
Sterimol/B4: 3.65527	Sterimol/L: 13.6524

Surface and Volume Properties
Accessible surface: 399.721	Positive charged surface: 262.25	Negative charged surface: 137.471	Volume: 171.5
Hydrophobic surface: 150.529	Hydrophilic surface: 249.192

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.