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MMsINC code: MMs03130754

Type: Neutral
Formula: C₁₀H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9618 kcal/mol

Physical Properties
Molecular Weight: 262.33 g/mol	logS: -1.45974	SlogP: -0.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0688022	Sterimol/B1: 2.43578	Sterimol/B2: 4.02913	Sterimol/B3: 5.15972
Sterimol/B4: 5.26511	Sterimol/L: 14.1333

Surface and Volume Properties
Accessible surface: 504.708	Positive charged surface: 315.805	Negative charged surface: 188.904	Volume: 241.75
Hydrophobic surface: 288.56	Hydrophilic surface: 216.148

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

MMs03130755
PUBCHEM-ZINC04533702