MMsINC Database Search


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MMsINC code: MMs00539704

Type: Neutral
Formula: C₁₉H₁₉N₃O₅S

SMILES:

S1CC(N(C1)C(OCc1ccccc1)=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C19H19N3O5S/c1-13-7-8-15(22(25)26)9-16(13)20-18(23)17-11-28-12-21(17)19(24)27-10-14-5-3-2-4-6-14/h2-9,17H,10-12H2,1H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7571 kcal/mol

Physical Properties
Molecular Weight: 401.443 g/mol	logS: -5.29519	SlogP: 3.81982	Reactive groups: 0

Topological Properties
Globularity: 0.0400909	Sterimol/B1: 3.47836	Sterimol/B2: 3.53376	Sterimol/B3: 5.15227
Sterimol/B4: 8.00053	Sterimol/L: 18.1131

Surface and Volume Properties
Accessible surface: 658.141	Positive charged surface: 348.132	Negative charged surface: 310.009	Volume: 354.875
Hydrophobic surface: 468.657	Hydrophilic surface: 189.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.