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MMsINC code: MMs00473324

Type: Neutral
Formula: C₁₃H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C13H26N2O3S/c1-4-5-6-7-10(2)14-13(18)15-11(12(16)17)8-9-19-3/h10-11H,4-9H2,1-3H3,(H,16,17)(H2,14,15,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.77855 kcal/mol

Physical Properties
Molecular Weight: 290.428 g/mol	logS: -3.19567	SlogP: 2.4607	Reactive groups: 1

Topological Properties
Globularity: 0.0455654	Sterimol/B1: 2.71477	Sterimol/B2: 3.25298	Sterimol/B3: 4.70638
Sterimol/B4: 8.0761	Sterimol/L: 15.0484

Surface and Volume Properties
Accessible surface: 598.076	Positive charged surface: 411.545	Negative charged surface: 186.531	Volume: 295.5
Hydrophobic surface: 384.924	Hydrophilic surface: 213.152

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00473325
AURORAFEINCHEMIE-ZINC05267543