MMsINC Database Search


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MMsINC code: MMs01696362

Type: Neutral
Formula: C₁₄H₁₉N₃O₅S

SMILES:

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

InChI:

InChI=1/C14H19N3O5S/c1-11(2)14(18)15-7-9-16(10-8-15)23(21,22)13-6-4-3-5-12(13)17(19)20/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8792 kcal/mol

Physical Properties
Molecular Weight: 341.388 g/mol	logS: -2.71499	SlogP: 1.0837	Reactive groups: 0

Topological Properties
Globularity: 0.0773161	Sterimol/B1: 3.0459	Sterimol/B2: 3.37815	Sterimol/B3: 4.15581
Sterimol/B4: 6.00381	Sterimol/L: 15.8366

Surface and Volume Properties
Accessible surface: 529.526	Positive charged surface: 301.214	Negative charged surface: 228.312	Volume: 294.375
Hydrophobic surface: 356.833	Hydrophilic surface: 172.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.