MMsINC Database Search


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MMsINC code: MMs03195876

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)=C(N1)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C24H20N2O2S/c1-28-19-14-12-17(13-15-19)22-20(23(27)18-10-6-3-7-11-18)21(25-24(29)26-22)16-8-4-2-5-9-16/h2-15,22H,1H3,(H2,25,26,29)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1865 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -7.2362	SlogP: 4.6037	Reactive groups: 1

Topological Properties
Globularity: 0.250809	Sterimol/B1: 2.29168	Sterimol/B2: 5.45791	Sterimol/B3: 7.43684
Sterimol/B4: 8.06431	Sterimol/L: 15.0585

Surface and Volume Properties
Accessible surface: 651.509	Positive charged surface: 359.159	Negative charged surface: 292.35	Volume: 383.875
Hydrophobic surface: 513.125	Hydrophilic surface: 138.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.