MMsINC Database Search


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MMsINC code: MMs02947973

Type: Neutral
Formula: C₁₈H₁₉N₃O₈S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1cc([N+](=O)[O-])ccc1OC)
C

InChI:

InChI=1/C18H19N3O8S/c1-28-16-9-8-12(21(24)25)10-15(16)20(30(3,26)27)11-17(22)19-14-7-5-4-6-13(14)18(23)29-2/h4-10H,11H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.681 kcal/mol

Physical Properties
Molecular Weight: 437.429 g/mol	logS: -4.51721	SlogP: 1.7947	Reactive groups: 0

Topological Properties
Globularity: 0.117366	Sterimol/B1: 2.5248	Sterimol/B2: 3.1289	Sterimol/B3: 6.15395
Sterimol/B4: 8.43323	Sterimol/L: 17.0879

Surface and Volume Properties
Accessible surface: 651.749	Positive charged surface: 379.442	Negative charged surface: 272.307	Volume: 365
Hydrophobic surface: 463.665	Hydrophilic surface: 188.084

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

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Ions/Tautomers related molecules: no related molecules available.