MMsINC Database Search


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MMsINC code: MMs01637071

Type: Neutral
Formula: C₁₃H₁₇N₃O₅S

SMILES:

S(=O)(=O)(CC(=O)N1CCN(CC1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H17N3O5S/c1-14-6-8-15(9-7-14)13(17)10-22(20,21)12-5-3-2-4-11(12)16(18)19/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3261 kcal/mol

Physical Properties
Molecular Weight: 327.361 g/mol	logS: -2.42911	SlogP: 0.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0700117	Sterimol/B1: 3.11083	Sterimol/B2: 3.50269	Sterimol/B3: 4.11399
Sterimol/B4: 5.86984	Sterimol/L: 15.7082

Surface and Volume Properties
Accessible surface: 517.235	Positive charged surface: 323.527	Negative charged surface: 193.708	Volume: 274.125
Hydrophobic surface: 383.246	Hydrophilic surface: 133.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01637072
ENAMINE-ZINC05718820