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MMsINC code: MMs03801770

Type: Neutral
Formula: C₁₇H₁₅N₃O₅S

SMILES:

S(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccccc1C(=O)NCCC(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2268 kcal/mol

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

Topological Properties
Globularity: 0.0987882	Sterimol/B1: 3.16559	Sterimol/B2: 4.15452	Sterimol/B3: 4.78202
Sterimol/B4: 10.3168	Sterimol/L: 15.2574

Surface and Volume Properties
Accessible surface: 614.604	Positive charged surface: 314.769	Negative charged surface: 299.835	Volume: 320.625
Hydrophobic surface: 352.377	Hydrophilic surface: 262.227

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.