MMsINC Database Search


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MMsINC code: MMs00544318

Type: Neutral
Formula: C₂₀H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccccc1

InChI:

InChI=1/C20H24N4O4S/c25-24(26)19-9-8-17(21-10-4-5-11-21)16-20(19)22-12-14-23(15-13-22)29(27,28)18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.633 kcal/mol

Physical Properties
Molecular Weight: 416.502 g/mol	logS: -4.43905	SlogP: 2.7059	Reactive groups: 0

Topological Properties
Globularity: 0.121872	Sterimol/B1: 2.52842	Sterimol/B2: 3.57091	Sterimol/B3: 4.08792
Sterimol/B4: 10.5605	Sterimol/L: 13.8723

Surface and Volume Properties
Accessible surface: 625.218	Positive charged surface: 381.877	Negative charged surface: 243.341	Volume: 375.5
Hydrophobic surface: 480.538	Hydrophilic surface: 144.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.