MMsINC Database Search


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MMsINC code: MMs02510840

Type: Neutral
Formula: C₁₆H₁₂N₄O₆S

SMILES:

S1c2c(NC(=O)C1CC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])cccc
2

InChI:

InChI=1/C16H12N4O6S/c21-15(8-14-16(22)18-11-3-1-2-4-13(11)27-14)17-10-6-5-9(19(23)24)7-12(10)20(25)26/h1-7,14H,8H2,(H,17,21)(H,18,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.202 kcal/mol

Physical Properties
Molecular Weight: 388.36 g/mol	logS: -6.21602	SlogP: 2.9446	Reactive groups: 0

Topological Properties
Globularity: 0.0930862	Sterimol/B1: 2.7133	Sterimol/B2: 3.43128	Sterimol/B3: 5.41043
Sterimol/B4: 6.30575	Sterimol/L: 16.4856

Surface and Volume Properties
Accessible surface: 574.033	Positive charged surface: 234.146	Negative charged surface: 339.887	Volume: 307.625
Hydrophobic surface: 302.529	Hydrophilic surface: 271.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.