MMsINC Database Search


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MMsINC code: MMs00298464

Type: Neutral
Formula: C₁₆H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(N2CCCCC2)c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H24N4O4S/c1-25(23,24)19-11-9-17(10-12-19)14-5-6-15(20(21)22)16(13-14)18-7-3-2-4-8-18/h5-6,13H,2-4,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.985 kcal/mol

Physical Properties
Molecular Weight: 368.458 g/mol	logS: -2.81696	SlogP: 1.6667	Reactive groups: 0

Topological Properties
Globularity: 0.0896847	Sterimol/B1: 2.06527	Sterimol/B2: 3.95128	Sterimol/B3: 5.57517
Sterimol/B4: 6.48936	Sterimol/L: 15.8034

Surface and Volume Properties
Accessible surface: 582.243	Positive charged surface: 377.244	Negative charged surface: 204.999	Volume: 327.75
Hydrophobic surface: 428.073	Hydrophilic surface: 154.17

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.