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MMsINC code: MMs01529711

Type: Ionized
Formula: C₁₆H₂₂N₃O₆S-

SMILES:

S(=O)(=O)(N(CC)CC)c1cc([N+](=O)[O-])c(N2CCC(CC2)C(=O)[O-])cc
1

InChI:

InChI=1/C16H23N3O6S/c1-3-18(4-2)26(24,25)13-5-6-14(15(11-13)19(22)23)17-9-7-12(8-10-17)16(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5786 kcal/mol

Physical Properties
Molecular Weight: 384.433 g/mol	logS: -3.23565	SlogP: 0.5916	Reactive groups: 0

Topological Properties
Globularity: 0.11318	Sterimol/B1: 2.39709	Sterimol/B2: 3.17222	Sterimol/B3: 5.28288
Sterimol/B4: 6.0841	Sterimol/L: 17.1427

Surface and Volume Properties
Accessible surface: 584.208	Positive charged surface: 332.852	Negative charged surface: 251.356	Volume: 338.25
Hydrophobic surface: 335.43	Hydrophilic surface: 248.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01529710
ENAMINE-ZINC03888627