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MMsINC code: MMs01658853

Type: Ionized
Formula: C₂₁H₁₇N₂O₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)c1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C21H18N2O4S/c24-21(25)10-5-16-3-8-20(9-4-16)28(26,27)23-19-6-1-17(2-7-19)15-18-11-13-22-14-12-18/h1-14,23H,15H2,(H,24,25)/p-1/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7817 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.64063	SlogP: 2.23627	Reactive groups: 0

Topological Properties
Globularity: 0.110151	Sterimol/B1: 3.03523	Sterimol/B2: 4.74674	Sterimol/B3: 6.41403
Sterimol/B4: 6.45111	Sterimol/L: 15.8421

Surface and Volume Properties
Accessible surface: 634.505	Positive charged surface: 354.983	Negative charged surface: 279.522	Volume: 360.5
Hydrophobic surface: 422.088	Hydrophilic surface: 212.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01658852
ENAMINE-ZINC06144202