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MMsINC code: MMs02163744

Type: Neutral
Formula: C₁₃H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C13H19N3O4S/c1-9-5-10(2)8-15(7-9)12-4-3-11(21(14,19)20)6-13(12)16(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H2,14,19,20)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9372 kcal/mol

Physical Properties
Molecular Weight: 313.378 g/mol	logS: -3.48682	SlogP: 1.7245	Reactive groups: 0

Topological Properties
Globularity: 0.129505	Sterimol/B1: 2.67808	Sterimol/B2: 3.44882	Sterimol/B3: 4.0583
Sterimol/B4: 6.40284	Sterimol/L: 13.9716

Surface and Volume Properties
Accessible surface: 505.49	Positive charged surface: 296.146	Negative charged surface: 209.344	Volume: 273.5
Hydrophobic surface: 272.549	Hydrophilic surface: 232.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02163745
MAYBRIDGE-ZINC04300115