MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01389455

Type: Neutral
Formula: C₁₇H₁₉ClN₄O₄S₂

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C17H19ClN4O4S2/c18-14-5-3-13(4-6-14)17(24)20-19-15(23)12-21-7-9-22(10-8-21)28(25,26)16-2-1-11-27-16/h1-6,11H,7-10,12H2,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.269 kcal/mol

Physical Properties
Molecular Weight: 442.948 g/mol	logS: -4.26943	SlogP: 1.169	Reactive groups: 0

Topological Properties
Globularity: 0.0261572	Sterimol/B1: 2.55107	Sterimol/B2: 3.11441	Sterimol/B3: 4.50282
Sterimol/B4: 7.10267	Sterimol/L: 21.3344

Surface and Volume Properties
Accessible surface: 682.684	Positive charged surface: 343.863	Negative charged surface: 338.821	Volume: 368.75
Hydrophobic surface: 530.134	Hydrophilic surface: 152.55

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01389456
ENAMINE-ZINC03350795