MMsINC Database Search


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MMsINC code: MMs02336490

Type: Neutral
Formula: C₈H₁₄N₂O₃S₂

SMILES:

S1SCC(NC(=O)C(N)C1)C(OCC)=O

InChI:

InChI=1/C8H14N2O3S2/c1-2-13-8(12)6-4-15-14-3-5(9)7(11)10-6/h5-6H,2-4,9H2,1H3,(H,10,11)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1834 kcal/mol

Physical Properties
Molecular Weight: 250.343 g/mol	logS: -2.43437	SlogP: -0.2434	Reactive groups: 1

Topological Properties
Globularity: 0.0758563	Sterimol/B1: 2.9876	Sterimol/B2: 3.53657	Sterimol/B3: 4.01225
Sterimol/B4: 4.53327	Sterimol/L: 13.38

Surface and Volume Properties
Accessible surface: 432.57	Positive charged surface: 262.478	Negative charged surface: 170.092	Volume: 212.75
Hydrophobic surface: 192.678	Hydrophilic surface: 239.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.