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MMsINC code: MMs01633143

Type: Ionized
Formula: C₁₆H₂₅N₄O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1cc([N+](=O)[O-])c(NC2CCCC2)cc1

InChI:

InChI=1/C16H24N4O4S/c1-18-8-10-19(11-9-18)25(23,24)14-6-7-15(16(12-14)20(21)22)17-13-4-2-3-5-13/h6-7,12-13,17H,2-5,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7516 kcal/mol

Physical Properties
Molecular Weight: 369.466 g/mol	logS: -2.86339	SlogP: 0.4683	Reactive groups: 0

Topological Properties
Globularity: 0.0747889	Sterimol/B1: 2.52322	Sterimol/B2: 3.47695	Sterimol/B3: 5.73666
Sterimol/B4: 6.18318	Sterimol/L: 17.7512

Surface and Volume Properties
Accessible surface: 597.005	Positive charged surface: 411.269	Negative charged surface: 185.736	Volume: 338.125
Hydrophobic surface: 420.941	Hydrophilic surface: 176.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01633142
ENAMINE-ZINC05688362