MMsINC Database Search


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MMsINC code: MMs02587844

Type: Neutral
Formula: C₁₉H₁₅N₃O₆S

SMILES:

S(=O)(=O)(N(C(=O)c1ccncc1)c1ccc(OC)cc1)c1cc([N+](=O)[O-])ccc
1

InChI:

InChI=1/C19H15N3O6S/c1-28-17-7-5-15(6-8-17)21(19(23)14-9-11-20-12-10-14)29(26,27)18-4-2-3-16(13-18)22(24)25/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.454 kcal/mol

Physical Properties
Molecular Weight: 413.41 g/mol	logS: -4.8783	SlogP: 3.0341	Reactive groups: 0

Topological Properties
Globularity: 0.136278	Sterimol/B1: 2.12276	Sterimol/B2: 3.1126	Sterimol/B3: 5.24389
Sterimol/B4: 10.5586	Sterimol/L: 14.6567

Surface and Volume Properties
Accessible surface: 596.627	Positive charged surface: 312.518	Negative charged surface: 284.108	Volume: 343.875
Hydrophobic surface: 413.125	Hydrophilic surface: 183.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.