MMsINC Database Search


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MMsINC code: MMs02116178

Type: Neutral
Formula: C₂₅H₁₉NO₂S

SMILES:

s1c(nc(C)c1C(=O)\C=C\c1ccc(Oc2ccccc2)cc1)-c1ccccc1

InChI:

InChI=1/C25H19NO2S/c1-18-24(29-25(26-18)20-8-4-2-5-9-20)23(27)17-14-19-12-15-22(16-13-19)28-21-10-6-3-7-11-21/h2-17H,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.987 kcal/mol

Physical Properties
Molecular Weight: 397.498 g/mol	logS: -7.76782	SlogP: 6.80692	Reactive groups: 1

Topological Properties
Globularity: 0.0265862	Sterimol/B1: 1.969	Sterimol/B2: 3.69312	Sterimol/B3: 3.87383
Sterimol/B4: 9.50391	Sterimol/L: 21.6491

Surface and Volume Properties
Accessible surface: 699.143	Positive charged surface: 362.783	Negative charged surface: 336.36	Volume: 386.375
Hydrophobic surface: 657.927	Hydrophilic surface: 41.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.