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AURORAFEINCHEMIE-ZINC02394382

MMsINC code: MMs00453033

Type: Ionized
Formula: C₁₈H₂₅N₂O₅S₂-

SMILES:

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

InChI:

InChI=1/C18H26N2O5S2/c1-13-3-5-15(6-4-13)27(24,25)20-10-7-14(8-11-20)17(21)19-16(18(22)23)9-12-26-2/h3-6,14,16H,7-12H2,1-2H3,(H,19,21)(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)=35.5783 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.539 g/mol	logS: -3.70373	SlogP: 0.38352	Reactive groups: 0

Topological Properties
Globularity: 0.206105	Sterimol/B1: 1.98303	Sterimol/B2: 3.2998	Sterimol/B3: 6.39458
Sterimol/B4: 9.47286	Sterimol/L: 15.8407

Surface and Volume Properties
Accessible surface: 656.097	Positive charged surface: 375.371	Negative charged surface: 280.726	Volume: 377.25
Hydrophobic surface: 449.547	Hydrophilic surface: 206.55

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:

MMs00453032
AURORAFEINCHEMIE-ZINC02394382