MMsINC Database Search


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MMsINC code: MMs02932865

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S

SMILES:

s1c(c(nc1NC(=O)c1ccccc1C)-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C24H20N2O2S/c1-16-8-6-7-11-20(16)23(27)26-24-25-21(17-12-14-19(28-2)15-13-17)22(29-24)18-9-4-3-5-10-18/h3-15H,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.374 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -8.1409	SlogP: 6.04642	Reactive groups: 0

Topological Properties
Globularity: 0.0276401	Sterimol/B1: 3.20626	Sterimol/B2: 3.53592	Sterimol/B3: 4.43188
Sterimol/B4: 7.08134	Sterimol/L: 19.3762

Surface and Volume Properties
Accessible surface: 673.121	Positive charged surface: 409.975	Negative charged surface: 263.147	Volume: 382.375
Hydrophobic surface: 612.175	Hydrophilic surface: 60.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.