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MMsINC code: MMs01528184

Type: Ionized
Formula: C₁₄H₂₁N₄O₅S+

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)cc1

InChI:

InChI=1/C14H20N4O5S/c19-18(20)14-11-12(24(21,22)17-7-9-23-10-8-17)1-2-13(14)16-5-3-15-4-6-16/h1-2,11,15H,3-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.622 kcal/mol

Physical Properties
Molecular Weight: 357.411 g/mol	logS: -2.19895	SlogP: -1.0009	Reactive groups: 0

Topological Properties
Globularity: 0.105031	Sterimol/B1: 2.4025	Sterimol/B2: 4.28226	Sterimol/B3: 4.42412
Sterimol/B4: 6.37099	Sterimol/L: 15.2005

Surface and Volume Properties
Accessible surface: 549.615	Positive charged surface: 388.646	Negative charged surface: 160.969	Volume: 310
Hydrophobic surface: 343.722	Hydrophilic surface: 205.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01528183
ENAMINE-ZINC03886886