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MMsINC code: MMs00451105

Type: Neutral
Formula: C₁₃H₂₄N₂O₃S

SMILES:

S(CCC(N)C(=O)NCC1CCC(CC1)C(O)=O)C

InChI:

InChI=1/C13H24N2O3S/c1-19-7-6-11(14)12(16)15-8-9-2-4-10(5-3-9)13(17)18/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3331 kcal/mol

Physical Properties
Molecular Weight: 288.412 g/mol	logS: -1.43269	SlogP: 1.074	Reactive groups: 0

Topological Properties
Globularity: 0.0590372	Sterimol/B1: 2.20859	Sterimol/B2: 2.93615	Sterimol/B3: 3.99983
Sterimol/B4: 6.7601	Sterimol/L: 17.2141

Surface and Volume Properties
Accessible surface: 554.165	Positive charged surface: 384.078	Negative charged surface: 170.087	Volume: 281.625
Hydrophobic surface: 337.688	Hydrophilic surface: 216.477

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

MMs00451106
AURORAFEINCHEMIE-ZINC02129343