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MMsINC code: MMs02123837

Type: Ionized
Formula: C₂₀H₂₂NO₅S-

SMILES:

S(=O)(=O)(N1CCC(CC1)c1ccccc1)c1cc(C(=O)[O-])c(OCC)cc1

InChI:

InChI=1/C20H23NO5S/c1-2-26-19-9-8-17(14-18(19)20(22)23)27(24,25)21-12-10-16(11-13-21)15-6-4-3-5-7-15/h3-9,14,16H,2,10-13H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7657 kcal/mol

Physical Properties
Molecular Weight: 388.464 g/mol	logS: -4.16219	SlogP: 2.0171	Reactive groups: 0

Topological Properties
Globularity: 0.0827145	Sterimol/B1: 3.19525	Sterimol/B2: 3.22691	Sterimol/B3: 5.18891
Sterimol/B4: 7.40175	Sterimol/L: 19.1171

Surface and Volume Properties
Accessible surface: 635.781	Positive charged surface: 363.473	Negative charged surface: 272.308	Volume: 360
Hydrophobic surface: 467.481	Hydrophilic surface: 168.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02123836
KEYORGANICS-ZINC04107594