MMsINC Database Search


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MMsINC code: MMs01633057

Type: Ionized
Formula: C₁₇H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(C)c1cc([N+](=O)[O-])c(NCC([NH+](C)C)c2ccccc2)cc1

InChI:

InChI=1/C17H21N3O4S/c1-19(2)17(13-7-5-4-6-8-13)12-18-15-10-9-14(25(3,23)24)11-16(15)20(21)22/h4-11,17-18H,12H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.583 kcal/mol

Physical Properties
Molecular Weight: 364.446 g/mol	logS: -3.75366	SlogP: 1.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0817024	Sterimol/B1: 2.13927	Sterimol/B2: 3.52646	Sterimol/B3: 5.66892
Sterimol/B4: 6.13224	Sterimol/L: 17.1124

Surface and Volume Properties
Accessible surface: 602.963	Positive charged surface: 343.299	Negative charged surface: 259.664	Volume: 337.75
Hydrophobic surface: 422.514	Hydrophilic surface: 180.449

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

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:

MMs01633056
ENAMINE-ZINC05688228