MMsINC Database Search


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MMsINC code: MMs00085905

Type: Neutral
Formula: C₁₆H₁₁N₃O₄S

SMILES:

s1ccnc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C16H11N3O4S/c20-15(18-16-17-8-9-24-16)11-2-1-3-14(10-11)23-13-6-4-12(5-7-13)19(21)22/h1-10H,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1629 kcal/mol

Physical Properties
Molecular Weight: 341.347 g/mol	logS: -5.39918	SlogP: 4.0959	Reactive groups: 0

Topological Properties
Globularity: 0.0534146	Sterimol/B1: 2.38478	Sterimol/B2: 3.01185	Sterimol/B3: 4.28258
Sterimol/B4: 8.21913	Sterimol/L: 17.3065

Surface and Volume Properties
Accessible surface: 553.383	Positive charged surface: 259.111	Negative charged surface: 294.271	Volume: 288.875
Hydrophobic surface: 403.723	Hydrophilic surface: 149.66

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.