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MMsINC code: MMs01633167

Type: Neutral
Formula: C₁₃H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N2CCN(CC2)CCC)cc1

InChI:

InChI=1/C13H20N4O4S/c1-2-5-15-6-8-16(9-7-15)12-4-3-11(22(14,20)21)10-13(12)17(18)19/h3-4,10H,2,5-9H2,1H3,(H2,14,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.517 kcal/mol

Physical Properties
Molecular Weight: 328.393 g/mol	logS: -2.90484	SlogP: 0.7742	Reactive groups: 0

Topological Properties
Globularity: 0.0679722	Sterimol/B1: 3.17361	Sterimol/B2: 3.4528	Sterimol/B3: 4.24433
Sterimol/B4: 5.79807	Sterimol/L: 17.2283

Surface and Volume Properties
Accessible surface: 543.824	Positive charged surface: 342.243	Negative charged surface: 201.581	Volume: 284.625
Hydrophobic surface: 312.314	Hydrophilic surface: 231.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01633168
ENAMINE-ZINC05688420