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ENAMINE-ZINC03476549

MMsINC code: MMs01463768

Type: Ionized
Formula: C₂₂H₁₈ClN₂O₆S-

SMILES:

Clc1ccccc1COc1ccccc1C(OCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)=O

InChI:

InChI=1/C22H19ClN2O6S/c23-19-7-3-1-5-15(19)13-30-20-8-4-2-6-18(20)22(27)31-14-21(26)25-16-9-11-17(12-10-16)32(24,28)29/h1-12H,13-14H2,(H3,24,25,26,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9701 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 473.913 g/mol	logS: -6.56661	SlogP: 3.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0227088	Sterimol/B1: 2.93187	Sterimol/B2: 3.09166	Sterimol/B3: 4.58218
Sterimol/B4: 10.4963	Sterimol/L: 21.2949

Surface and Volume Properties
Accessible surface: 749.203	Positive charged surface: 341.085	Negative charged surface: 408.117	Volume: 403.75
Hydrophobic surface: 567.62	Hydrophilic surface: 181.583

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

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Parent related molecule:

MMs01463767
ENAMINE-ZINC03476549