MMsINC Database Search


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MMsINC code: MMs00165558

Type: Neutral
Formula: C₁₉H₁₆N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1cc(ccc1C)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H16N4O5S/c1-13-8-9-14(19(24)21-15-5-4-6-16(12-15)23(25)26)11-17(13)29(27,28)22-18-7-2-3-10-20-18/h2-12H,1H3,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5241 kcal/mol

Physical Properties
Molecular Weight: 412.426 g/mol	logS: -5.02053	SlogP: 3.35132	Reactive groups: 0

Topological Properties
Globularity: 0.0656283	Sterimol/B1: 2.28764	Sterimol/B2: 3.33231	Sterimol/B3: 4.74603
Sterimol/B4: 8.65086	Sterimol/L: 16.4372

Surface and Volume Properties
Accessible surface: 633.978	Positive charged surface: 303.941	Negative charged surface: 330.036	Volume: 348.875
Hydrophobic surface: 437.471	Hydrophilic surface: 196.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.