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MMsINC code: MMs01658852

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

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)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5472 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -4.38018	SlogP: 3.57097	Reactive groups: 0

Topological Properties
Globularity: 0.0825369	Sterimol/B1: 2.84147	Sterimol/B2: 4.54076	Sterimol/B3: 4.9707
Sterimol/B4: 6.56659	Sterimol/L: 19.0696

Surface and Volume Properties
Accessible surface: 644.905	Positive charged surface: 371.513	Negative charged surface: 273.392	Volume: 360.5
Hydrophobic surface: 444.656	Hydrophilic surface: 200.249

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01658853
ENAMINE-ZINC06144202