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AURORAFEINCHEMIE-ZINC05577208

MMsINC code: MMs00476249

Type: Ionized
Formula: C₁₈H₂₅N₂O₅S-

SMILES:

S(=O)(=O)(NC(C(C)C)C(=O)N1CCC(CC1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H26N2O5S/c1-12(2)16(17(21)20-10-8-14(9-11-20)18(22)23)19-26(24,25)15-6-4-13(3)5-7-15/h4-7,12,14,16,19H,8-11H2,1-3H3,(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7298 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.473 g/mol	logS: -3.05926	SlogP: 0.28642	Reactive groups: 0

Topological Properties
Globularity: 0.182806	Sterimol/B1: 3.23082	Sterimol/B2: 3.57494	Sterimol/B3: 3.77058
Sterimol/B4: 8.72675	Sterimol/L: 14.3005

Surface and Volume Properties
Accessible surface: 596.33	Positive charged surface: 354.179	Negative charged surface: 242.151	Volume: 354.125
Hydrophobic surface: 399.254	Hydrophilic surface: 197.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00476248
AURORAFEINCHEMIE-ZINC05577208