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MMsINC code: MMs03801811

Type: Neutral
Formula: C₁₇H₁₅N₃O₅S

SMILES:

S(C(=O)c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)NCCC(=O)N

InChI:

InChI=1/C17H15N3O5S/c18-15(21)9-10-19-16(22)12-6-2-4-8-14(12)26-17(23)11-5-1-3-7-13(11)20(24)25/h1-8H,9-10H2,(H2,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6144 kcal/mol

Physical Properties
Molecular Weight: 373.389 g/mol	logS: -5.65833	SlogP: 2.1325	Reactive groups: 0

Topological Properties
Globularity: 0.0569317	Sterimol/B1: 2.4229	Sterimol/B2: 2.80045	Sterimol/B3: 4.88795
Sterimol/B4: 10.2987	Sterimol/L: 15.5041

Surface and Volume Properties
Accessible surface: 603.791	Positive charged surface: 317.843	Negative charged surface: 285.948	Volume: 320.375
Hydrophobic surface: 366.093	Hydrophilic surface: 237.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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.