MMsINC Database Search


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MMsINC code: MMs02465396

Type: Neutral
Formula: C₆H₁₂N₂O₂S

SMILES:

SCCC(NC(=O)C)C(=O)N

InChI:

InChI=1/C6H12N2O2S/c1-4(9)8-5(2-3-11)6(7)10/h5,11H,2-3H2,1H3,(H2,7,10)(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1992 kcal/mol

Physical Properties
Molecular Weight: 176.24 g/mol	logS: -1.23926	SlogP: -0.7037	Reactive groups: 1

Topological Properties
Globularity: 0.119232	Sterimol/B1: 2.84353	Sterimol/B2: 3.28647	Sterimol/B3: 4.09912
Sterimol/B4: 5.84482	Sterimol/L: 10.8942

Surface and Volume Properties
Accessible surface: 373.01	Positive charged surface: 226.297	Negative charged surface: 146.713	Volume: 163.625
Hydrophobic surface: 178.494	Hydrophilic surface: 194.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.