MMsINC Database Search


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MMsINC code: MMs02058129

Type: Neutral
Formula: C₁₉H₁₆N₂O₆S

SMILES:

S(=O)(=O)(C(CNC(=O)c1cc([N+](=O)[O-])ccc1)c1occc1)c1ccccc1

InChI:

InChI=1/C19H16N2O6S/c22-19(14-6-4-7-15(12-14)21(23)24)20-13-18(17-10-5-11-27-17)28(25,26)16-8-2-1-3-9-16/h1-12,18H,13H2,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0928 kcal/mol

Physical Properties
Molecular Weight: 400.411 g/mol	logS: -5.77574	SlogP: 3.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0423815	Sterimol/B1: 2.85396	Sterimol/B2: 3.88222	Sterimol/B3: 3.92776
Sterimol/B4: 7.7242	Sterimol/L: 17.9836

Surface and Volume Properties
Accessible surface: 618.837	Positive charged surface: 277.164	Negative charged surface: 341.673	Volume: 343.375
Hydrophobic surface: 452.727	Hydrophilic surface: 166.11

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.