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MMsINC code: MMs01358552

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7094 kcal/mol

Physical Properties
Molecular Weight: 423.877 g/mol	logS: -5.50862	SlogP: 3.9535	Reactive groups: 0

Topological Properties
Globularity: 0.051161	Sterimol/B1: 2.13569	Sterimol/B2: 4.05282	Sterimol/B3: 5.82323
Sterimol/B4: 6.90474	Sterimol/L: 17.8524

Surface and Volume Properties
Accessible surface: 637.597	Positive charged surface: 339.611	Negative charged surface: 297.986	Volume: 357.375
Hydrophobic surface: 397.092	Hydrophilic surface: 240.505

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01358553
ENAMINE-ZINC03300936