MMsINC Database Search


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MMsINC code: MMs03791618

Type: Tautomer
Formula: C₂₁H₁₆N₂O₃S

SMILES:

s1cccc1/C(/O)=C\1/C(N(Cc2ccccc2)C(=O)C/1=O)c1ccncc1

InChI:

InChI=1/C21H16N2O3S/c24-19(16-7-4-12-27-16)17-18(15-8-10-22-11-9-15)23(21(26)20(17)25)13-14-5-2-1-3-6-14/h1-12,18,24H,13H2/b19-17-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.697 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -4.17903	SlogP: 4.1269	Reactive groups: 1

Topological Properties
Globularity: 0.148691	Sterimol/B1: 3.00625	Sterimol/B2: 3.80508	Sterimol/B3: 4.73826
Sterimol/B4: 6.80854	Sterimol/L: 13.9279

Surface and Volume Properties
Accessible surface: 537.754	Positive charged surface: 310.196	Negative charged surface: 227.558	Volume: 338
Hydrophobic surface: 400.078	Hydrophilic surface: 137.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs03791615
PUBCHEM-ZINC06548511