MMsINC Database Search


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MMsINC code: MMs01389456

Type: Ionized
Formula: C₁₇H₂₀ClN₄O₄S₂+

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)C[NH+]1CCN(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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.389 kcal/mol

Physical Properties
Molecular Weight: 443.956 g/mol	logS: -4.24504	SlogP: -0.2481	Reactive groups: 0

Topological Properties
Globularity: 0.0385216	Sterimol/B1: 2.54695	Sterimol/B2: 3.65525	Sterimol/B3: 4.65657
Sterimol/B4: 7.81962	Sterimol/L: 20.0685

Surface and Volume Properties
Accessible surface: 682.702	Positive charged surface: 347.424	Negative charged surface: 335.278	Volume: 376.25
Hydrophobic surface: 500.251	Hydrophilic surface: 182.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01389455
ENAMINE-ZINC03350795