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MMsINC code: MMs03185923

Type: Ionized
Formula: C₁₇H₁₇N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H18N2O5S2/c20-16(18-13-6-4-12(5-7-13)17(21)22)15-10-14(11-25-15)26(23,24)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3145 kcal/mol

Physical Properties
Molecular Weight: 393.464 g/mol	logS: -4.0591	SlogP: 1.5385	Reactive groups: 0

Topological Properties
Globularity: 0.0599306	Sterimol/B1: 3.23325	Sterimol/B2: 4.25743	Sterimol/B3: 4.37951
Sterimol/B4: 6.05313	Sterimol/L: 18.8751

Surface and Volume Properties
Accessible surface: 613.916	Positive charged surface: 305.61	Negative charged surface: 308.305	Volume: 331.125
Hydrophobic surface: 421.015	Hydrophilic surface: 192.901

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

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:

MMs03185922
PUBCHEM-ZINC04953510