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CHEMDIV-ZINC02472465

MMsINC code: MMs00879551

Type: Ionized
Formula: C₂₀H₂₂NO₄S-

SMILES:

S1CC(NC1c1cc(OCC)c(OCc2ccc(cc2)C)cc1)C(=O)[O-]

InChI:

InChI=1/C20H23NO4S/c1-3-24-18-10-15(19-21-16(12-26-19)20(22)23)8-9-17(18)25-11-14-6-4-13(2)5-7-14/h4-10,16,19,21H,3,11-12H2,1-2H3,(H,22,23)/p-1/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2793 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -5.07291	SlogP: 2.78812	Reactive groups: 0

Topological Properties
Globularity: 0.0269767	Sterimol/B1: 2.52558	Sterimol/B2: 3.29097	Sterimol/B3: 3.667
Sterimol/B4: 9.38254	Sterimol/L: 19.5274

Surface and Volume Properties
Accessible surface: 654.327	Positive charged surface: 389.879	Negative charged surface: 264.449	Volume: 353.625
Hydrophobic surface: 479.242	Hydrophilic surface: 175.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00879550
CHEMDIV-ZINC02472465