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MMsINC code: MMs00450068

Type: Ionized
Formula: C₁₆H₂₃N₂O₅S-

SMILES:

S(CCC(NC(=O)NCCc1cc(OC)c(OC)cc1)C(=O)[O-])C

InChI:

InChI=1/C16H24N2O5S/c1-22-13-5-4-11(10-14(13)23-2)6-8-17-16(21)18-12(15(19)20)7-9-24-3/h4-5,10,12H,6-9H2,1-3H3,(H,19,20)(H2,17,18,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3807 kcal/mol

Physical Properties
Molecular Weight: 355.435 g/mol	logS: -2.9844	SlogP: 0.41707	Reactive groups: 1

Topological Properties
Globularity: 0.0773082	Sterimol/B1: 3.45176	Sterimol/B2: 4.40076	Sterimol/B3: 4.41354
Sterimol/B4: 6.33015	Sterimol/L: 18.2378

Surface and Volume Properties
Accessible surface: 649.028	Positive charged surface: 442.555	Negative charged surface: 206.474	Volume: 336.125
Hydrophobic surface: 455.18	Hydrophilic surface: 193.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00450067
AURORAFEINCHEMIE-ZINC02104498