MMsINC Database Search


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MMsINC code: MMs00239374

Type: Neutral
Formula: C₂₅H₂₂N₂OS

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(cc1Cc1ccccc1)cccc2

InChI:

InChI=1/C25H22N2OS/c28-24(26-17-20-11-5-2-6-12-20)18-29-25-22(15-19-9-3-1-4-10-19)16-21-13-7-8-14-23(21)27-25/h1-14,16H,15,17-18H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0943 kcal/mol

Physical Properties
Molecular Weight: 398.53 g/mol	logS: -7.04948	SlogP: 5.50047	Reactive groups: 0

Topological Properties
Globularity: 0.0613233	Sterimol/B1: 2.20796	Sterimol/B2: 2.5846	Sterimol/B3: 5.2872
Sterimol/B4: 11.1708	Sterimol/L: 18.0059

Surface and Volume Properties
Accessible surface: 707.017	Positive charged surface: 408.431	Negative charged surface: 293.179	Volume: 395
Hydrophobic surface: 627.229	Hydrophilic surface: 79.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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.