MMsINC Database Search


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MMsINC code: MMs00861251

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C23H20N2O2S/c1-14-8-10-21(27-3)19(12-14)25-23(26)17-13-20(22-11-9-15(2)28-22)24-18-7-5-4-6-16(17)18/h4-13H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.087 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.79883	SlogP: 5.84104	Reactive groups: 0

Topological Properties
Globularity: 0.0395505	Sterimol/B1: 2.22101	Sterimol/B2: 4.99324	Sterimol/B3: 6.59429
Sterimol/B4: 7.16783	Sterimol/L: 16.6121

Surface and Volume Properties
Accessible surface: 672.253	Positive charged surface: 393.713	Negative charged surface: 273.649	Volume: 372.5
Hydrophobic surface: 622.39	Hydrophilic surface: 49.863

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.