MMsINC Database Search


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MMsINC code: MMs00715836

Type: Neutral
Formula: C₂₃H₁₆N₂O₃S

SMILES:

S(c1ccccc1C(=O)Nc1c2c(ccc1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H16N2O3S/c26-23(24-21-10-5-7-16-6-1-2-8-19(16)21)20-9-3-4-11-22(20)29-18-14-12-17(13-15-18)25(27)28/h1-15H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.49 kcal/mol

Physical Properties
Molecular Weight: 400.458 g/mol	logS: -8.86824	SlogP: 6.1515	Reactive groups: 0

Topological Properties
Globularity: 0.0346865	Sterimol/B1: 3.19292	Sterimol/B2: 4.03098	Sterimol/B3: 5.39635
Sterimol/B4: 5.76741	Sterimol/L: 19.9935

Surface and Volume Properties
Accessible surface: 643.067	Positive charged surface: 293.219	Negative charged surface: 339.491	Volume: 365.5
Hydrophobic surface: 518.409	Hydrophilic surface: 124.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.