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MMsINC code: MMs02532986

Type: Neutral
Formula: C₂₀H₂₉ClN₄O₅S

SMILES:

Clc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1C(=O)NCCN1CCOCC1

InChI:

InChI=1/C20H29ClN4O5S/c21-18-5-4-16(31(28,29)23-6-2-9-25-8-1-3-19(25)26)15-17(18)20(27)22-7-10-24-11-13-30-14-12-24/h4-5,15,23H,1-3,6-14H2,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6778 kcal/mol

Physical Properties
Molecular Weight: 472.994 g/mol	logS: -2.79353	SlogP: 0.6928	Reactive groups: 0

Topological Properties
Globularity: 0.0638001	Sterimol/B1: 2.8022	Sterimol/B2: 4.64701	Sterimol/B3: 4.69088
Sterimol/B4: 10.9609	Sterimol/L: 18.9969

Surface and Volume Properties
Accessible surface: 767.229	Positive charged surface: 522.117	Negative charged surface: 245.111	Volume: 420.375
Hydrophobic surface: 594.911	Hydrophilic surface: 172.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules

MMs02532987
NIH-ZINC04164896