MMsINC Database Search


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MMsINC code: MMs01513184

Type: Neutral
Formula: C₂₁H₁₉N₃O₆S

SMILES:

S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1cc(ccc1)C(=O)NCc1ccccc
1

InChI:

InChI=1/C21H19N3O6S/c1-30-20-11-10-17(24(26)27)13-19(20)23-31(28,29)18-9-5-8-16(12-18)21(25)22-14-15-6-3-2-4-7-15/h2-13,23H,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3423 kcal/mol

Physical Properties
Molecular Weight: 441.464 g/mol	logS: -5.80136	SlogP: 3.6006	Reactive groups: 0

Topological Properties
Globularity: 0.159518	Sterimol/B1: 2.26767	Sterimol/B2: 4.88446	Sterimol/B3: 6.33791
Sterimol/B4: 8.46532	Sterimol/L: 16.8973

Surface and Volume Properties
Accessible surface: 684.312	Positive charged surface: 356.668	Negative charged surface: 327.644	Volume: 382.125
Hydrophobic surface: 491.407	Hydrophilic surface: 192.905

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.