MMsINC Database Search


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MMsINC code: MMs01360611

Type: Neutral
Formula: C₂₂H₁₆N₂OS

SMILES:

S(CC(=O)c1cc-2c(Cc3c-2cccc3)cc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H16N2OS/c25-21(13-26-22-23-19-7-3-4-8-20(19)24-22)16-10-9-15-11-14-5-1-2-6-17(14)18(15)12-16/h1-10,12H,11,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5684 kcal/mol

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -8.42423	SlogP: 5.10907	Reactive groups: 0

Topological Properties
Globularity: 0.00257702	Sterimol/B1: 2.3782	Sterimol/B2: 2.37991	Sterimol/B3: 4.07168
Sterimol/B4: 4.64783	Sterimol/L: 21.1783

Surface and Volume Properties
Accessible surface: 627.153	Positive charged surface: 333.959	Negative charged surface: 282.582	Volume: 341.375
Hydrophobic surface: 506.223	Hydrophilic surface: 120.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.