MMsINC Database Search


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MMsINC code: MMs00369078

Type: Ionized
Formula: C₁₇H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C1CCCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H25N3O4S/c21-20(22)16-7-9-17(10-8-16)25(23,24)19-13-11-18(12-14-19)15-5-3-1-2-4-6-15/h7-10,15H,1-6,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5393 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -4.09737	SlogP: 1.2068	Reactive groups: 0

Topological Properties
Globularity: 0.0878869	Sterimol/B1: 3.14485	Sterimol/B2: 3.65617	Sterimol/B3: 4.75775
Sterimol/B4: 6.09999	Sterimol/L: 17.267

Surface and Volume Properties
Accessible surface: 597.648	Positive charged surface: 372.814	Negative charged surface: 224.834	Volume: 340.625
Hydrophobic surface: 436.316	Hydrophilic surface: 161.332

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

search links for this molecule:

Parent related molecule:

MMs00369077
ASINEX-ZINC04746097