MMsINC Database Search


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MMsINC code: MMs03922802

Type: Neutral
Formula: C₈H₁₆N₂O₃S

SMILES:

S(CCC(N)C(=O)NC(C(O)=O)C)C

InChI:

InChI=1/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3063 kcal/mol

Physical Properties
Molecular Weight: 220.293 g/mol	logS: -0.97117	SlogP: -0.3439	Reactive groups: 0

Topological Properties
Globularity: 0.0865646	Sterimol/B1: 2.17154	Sterimol/B2: 2.8977	Sterimol/B3: 4.85931
Sterimol/B4: 5.05373	Sterimol/L: 14.6154

Surface and Volume Properties
Accessible surface: 448.38	Positive charged surface: 280.835	Negative charged surface: 167.546	Volume: 204.625
Hydrophobic surface: 208.029	Hydrophilic surface: 240.351

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03922803
SIAL-ZINC04556875