MMsINC Database Search


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MMsINC code: MMs03341029

Type: Neutral
Formula: C₁₆H₁₁N₃O₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\C(=O)N=C1NC(=O)C

InChI:

InChI=1/C16H11N3O5S/c1-9(20)17-16-18-15(21)14(25-16)8-12-6-7-13(24-12)10-2-4-11(5-3-10)19(22)23/h2-8H,1H3,(H,17,18,20,21)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0456 kcal/mol

Physical Properties
Molecular Weight: 357.346 g/mol	logS: -6.51708	SlogP: 2.9612	Reactive groups: 0

Topological Properties
Globularity: 0.00301323	Sterimol/B1: 2.27357	Sterimol/B2: 2.45516	Sterimol/B3: 4.14194
Sterimol/B4: 8.10182	Sterimol/L: 17.6517

Surface and Volume Properties
Accessible surface: 573.981	Positive charged surface: 265.181	Negative charged surface: 308.8	Volume: 296.75
Hydrophobic surface: 339.809	Hydrophilic surface: 234.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.