MMsINC Database Search


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MMsINC code: MMs02769425

Type: Neutral
Formula: C₂₅H₂₀N₂O₂S

SMILES:

S=C(Oc1cc(ccc1)C(=O)Nc1c2c(ccc1)cccc2)Nc1ccccc1C

InChI:

InChI=1/C25H20N2O2S/c1-17-8-2-5-14-22(17)27-25(30)29-20-12-6-11-19(16-20)24(28)26-23-15-7-10-18-9-3-4-13-21(18)23/h2-16H,1H3,(H,26,28)(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.342 kcal/mol

Physical Properties
Molecular Weight: 412.513 g/mol	logS: -8.63942	SlogP: 6.17632	Reactive groups: 0

Topological Properties
Globularity: 0.0281826	Sterimol/B1: 2.45777	Sterimol/B2: 3.59729	Sterimol/B3: 4.93855
Sterimol/B4: 6.46663	Sterimol/L: 21.3774

Surface and Volume Properties
Accessible surface: 693.76	Positive charged surface: 363.386	Negative charged surface: 319.789	Volume: 393.375
Hydrophobic surface: 596.996	Hydrophilic surface: 96.764

Pharmacophoric Properties
Hydrogen bond donors: 2	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.