MMsINC Database Search


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MMsINC code: MMs00109994

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(N(CC)CC)cc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H19N3O4S/c1-3-18(4-2)14-11-9-13(10-12-14)17-24(22,23)16-8-6-5-7-15(16)19(20)21/h5-12,17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7515 kcal/mol

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -4.41878	SlogP: 3.2418	Reactive groups: 0

Topological Properties
Globularity: 0.114186	Sterimol/B1: 2.56128	Sterimol/B2: 3.15884	Sterimol/B3: 5.3036
Sterimol/B4: 7.38215	Sterimol/L: 14.007

Surface and Volume Properties
Accessible surface: 550.423	Positive charged surface: 298.682	Negative charged surface: 251.742	Volume: 310.5
Hydrophobic surface: 361.731	Hydrophilic surface: 188.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.