MMsINC Database Search


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MMsINC code: MMs00186438

Type: Neutral
Formula: C₁₆H₁₇N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N(C)C)c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C16H17N3O5S/c1-17(2)16(20)12-18(13-7-6-8-14(11-13)19(21)22)25(23,24)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9684 kcal/mol

Physical Properties
Molecular Weight: 363.394 g/mol	logS: -3.97911	SlogP: 1.8783	Reactive groups: 0

Topological Properties
Globularity: 0.197291	Sterimol/B1: 2.37573	Sterimol/B2: 3.40602	Sterimol/B3: 6.62852
Sterimol/B4: 8.57946	Sterimol/L: 14.4606

Surface and Volume Properties
Accessible surface: 558.389	Positive charged surface: 306.915	Negative charged surface: 251.474	Volume: 314.25
Hydrophobic surface: 408.584	Hydrophilic surface: 149.805

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.