MMsINC Database Search


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MMsINC code: MMs02005204

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

S1C(NC(=O)c2ccccc2)C(O)(N=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18N2O2S/c25-19(16-10-4-1-5-11-16)23-21-22(26,18-14-8-3-9-15-18)24-20(27-21)17-12-6-2-7-13-17/h1-15,21,26H,(H,23,25)/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9115 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -6.42376	SlogP: 4.0929	Reactive groups: 0

Topological Properties
Globularity: 0.0820916	Sterimol/B1: 2.60279	Sterimol/B2: 3.63178	Sterimol/B3: 3.77305
Sterimol/B4: 10.3372	Sterimol/L: 16.9936

Surface and Volume Properties
Accessible surface: 645.273	Positive charged surface: 323.743	Negative charged surface: 321.53	Volume: 354.875
Hydrophobic surface: 543.739	Hydrophilic surface: 101.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.