MMsINC Database Search


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MMsINC code: MMs00744342

Type: Neutral
Formula: C₁₉H₁₅N₃O₆S

SMILES:

S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CC(=O)Nc2cc(ccc2)C
)C1=O

InChI:

InChI=1/C19H15N3O6S/c1-11-3-2-4-13(7-11)20-17(24)10-21-18(25)16(29-19(21)26)9-12-5-6-15(23)14(8-12)22(27)28/h2-9,23H,10H2,1H3,(H,20,24)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.625 kcal/mol

Physical Properties
Molecular Weight: 413.41 g/mol	logS: -5.8833	SlogP: 3.28382	Reactive groups: 0

Topological Properties
Globularity: 0.0543407	Sterimol/B1: 3.33202	Sterimol/B2: 3.64105	Sterimol/B3: 5.05506
Sterimol/B4: 5.96323	Sterimol/L: 20.3177

Surface and Volume Properties
Accessible surface: 640.647	Positive charged surface: 315.397	Negative charged surface: 325.25	Volume: 347.25
Hydrophobic surface: 382.011	Hydrophilic surface: 258.636

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.