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MMsINC code: MMs01358553

Type: Ionized
Formula: C₁₈H₁₇ClN₃O₅S-

SMILES:

Clc1ccc(cc1Nc1oc2c(n1)cc(S(=O)(=O)N(CC)CC)cc2)C(=O)[O-]

InChI:

InChI=1/C18H18ClN3O5S/c1-3-22(4-2)28(25,26)12-6-8-16-15(10-12)21-18(27-16)20-14-9-11(17(23)24)5-7-13(14)19/h5-10H,3-4H2,1-2H3,(H,20,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5119 kcal/mol

Physical Properties
Molecular Weight: 422.869 g/mol	logS: -5.76907	SlogP: 2.6188	Reactive groups: 0

Topological Properties
Globularity: 0.0760779	Sterimol/B1: 2.52963	Sterimol/B2: 4.89793	Sterimol/B3: 5.67622
Sterimol/B4: 6.34007	Sterimol/L: 17.5704

Surface and Volume Properties
Accessible surface: 638.861	Positive charged surface: 308.185	Negative charged surface: 330.676	Volume: 357
Hydrophobic surface: 399.211	Hydrophilic surface: 239.65

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

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Parent related molecule:

MMs01358552
ENAMINE-ZINC03300936