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MMsINC code: MMs00475272

Type: Ionized
Formula: C₁₃H₂₃N₂O₃S-

SMILES:

S(CCC(NC(=O)NC1CCCCC1C)C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.57966 kcal/mol

Physical Properties
Molecular Weight: 287.404 g/mol	logS: -2.72718	SlogP: 0.7359	Reactive groups: 1

Topological Properties
Globularity: 0.10381	Sterimol/B1: 3.11535	Sterimol/B2: 3.14231	Sterimol/B3: 3.6911
Sterimol/B4: 7.90663	Sterimol/L: 13.177

Surface and Volume Properties
Accessible surface: 522.732	Positive charged surface: 336.637	Negative charged surface: 186.095	Volume: 280.875
Hydrophobic surface: 351.332	Hydrophilic surface: 171.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs00475271
AURORAFEINCHEMIE-ZINC05427282