MMsINC Database Search


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MMsINC code: MMs01630288

Type: Ionized
Formula: C₁₃H₂₀N₃O₅S+

SMILES:

S(=O)(=O)(C)c1cc([N+](=O)[O-])c(NCC[NH+]2CCOCC2)cc1

InChI:

InChI=1/C13H19N3O5S/c1-22(19,20)11-2-3-12(13(10-11)16(17)18)14-4-5-15-6-8-21-9-7-15/h2-3,10,14H,4-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.154 kcal/mol

Physical Properties
Molecular Weight: 330.385 g/mol	logS: -2.27724	SlogP: -0.6747	Reactive groups: 0

Topological Properties
Globularity: 0.0389399	Sterimol/B1: 2.1921	Sterimol/B2: 3.3572	Sterimol/B3: 4.30658
Sterimol/B4: 6.16668	Sterimol/L: 17.4456

Surface and Volume Properties
Accessible surface: 552.78	Positive charged surface: 342.775	Negative charged surface: 210.005	Volume: 290.375
Hydrophobic surface: 369.987	Hydrophilic surface: 182.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01630287
ENAMINE-ZINC05637592