MMsINC Database Search


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MMsINC code: MMs01118399

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)COc1cccc(C)c1C)cccc2

InChI:

InChI=1/C23H20N2O2S/c1-15-8-7-12-20(16(15)2)27-14-22(26)24-18-10-4-3-9-17(18)23-25-19-11-5-6-13-21(19)28-23/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.217 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -7.43685	SlogP: 5.59764	Reactive groups: 0

Topological Properties
Globularity: 0.0338778	Sterimol/B1: 2.99557	Sterimol/B2: 4.17484	Sterimol/B3: 6.02312
Sterimol/B4: 7.65069	Sterimol/L: 18.2039

Surface and Volume Properties
Accessible surface: 665.213	Positive charged surface: 381.821	Negative charged surface: 283.392	Volume: 369.75
Hydrophobic surface: 606.299	Hydrophilic surface: 58.914

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.