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PUBCHEM-ZINC06814742

MMsINC code: MMs03865274

Type: Ionized
Formula: C₁₈H₂₃N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)N1CCCC1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H24N2O5S/c1-13-7-9-14(10-8-13)26(24,25)20-12-3-2-5-15(20)17(21)19-11-4-6-16(19)18(22)23/h7-10,15-16H,2-6,11-12H2,1H3,(H,22,23)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4377 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.457 g/mol	logS: -3.40176	SlogP: 0.27912	Reactive groups: 0

Topological Properties
Globularity: 0.170918	Sterimol/B1: 2.6098	Sterimol/B2: 3.99837	Sterimol/B3: 5.16552
Sterimol/B4: 7.42918	Sterimol/L: 15.0655

Surface and Volume Properties
Accessible surface: 575.84	Positive charged surface: 353.079	Negative charged surface: 222.761	Volume: 344.5
Hydrophobic surface: 441.25	Hydrophilic surface: 134.59

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

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:

MMs03865273
PUBCHEM-ZINC06814742