MMsINC Database Search


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MMsINC code: MMs00368674

Type: Neutral
Formula: C₁₅H₁₂N₄O₄S

SMILES:

S1\C(\NC(=O)C1Cc1cc([N+](=O)[O-])ccc1)=N/N=C/c1occc1

InChI:

InChI=1/C15H12N4O4S/c20-14-13(8-10-3-1-4-11(7-10)19(21)22)24-15(17-14)18-16-9-12-5-2-6-23-12/h1-7,9,13H,8H2,(H,17,18,20)/b16-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0773 kcal/mol

Physical Properties
Molecular Weight: 344.351 g/mol	logS: -5.82018	SlogP: 2.35197	Reactive groups: 0

Topological Properties
Globularity: 0.017235	Sterimol/B1: 2.55073	Sterimol/B2: 2.71718	Sterimol/B3: 3.3999
Sterimol/B4: 6.80425	Sterimol/L: 20.1671

Surface and Volume Properties
Accessible surface: 580.353	Positive charged surface: 269.349	Negative charged surface: 311.004	Volume: 292.25
Hydrophobic surface: 339.786	Hydrophilic surface: 240.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.