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CHEMBLOCK-ZINC04580598

MMsINC code: MMs00559128

Type: Ionized
Formula: C₂₀H₁₇ClNO₄S-

SMILES:

Clc1c2c(sc1C(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C20H18ClNO4S/c1-2-26-13-9-7-12(8-10-13)15(11-17(23)24)22-20(25)19-18(21)14-5-3-4-6-16(14)27-19/h3-10,15H,2,11H2,1H3,(H,22,25)(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7922 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.878 g/mol	logS: -6.20235	SlogP: 3.66	Reactive groups: 0

Topological Properties
Globularity: 0.0975946	Sterimol/B1: 2.3711	Sterimol/B2: 4.29413	Sterimol/B3: 5.05763
Sterimol/B4: 9.62253	Sterimol/L: 17.9254

Surface and Volume Properties
Accessible surface: 652.934	Positive charged surface: 318.68	Negative charged surface: 329.083	Volume: 358.5
Hydrophobic surface: 511.02	Hydrophilic surface: 141.914

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

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:

MMs00559127
CHEMBLOCK-ZINC04580598