MMsINC Database Search


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MMsINC code: MMs00715629

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

s1cccc1CNC(=O)c1cc(nc2c1cccc2)-c1ccc(OCCC)cc1

InChI:

InChI=1/C24H22N2O2S/c1-2-13-28-18-11-9-17(10-12-18)23-15-21(20-7-3-4-8-22(20)26-23)24(27)25-16-19-6-5-14-29-19/h3-12,14-15H,2,13,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4375 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.66866	SlogP: 5.9485	Reactive groups: 0

Topological Properties
Globularity: 0.0190303	Sterimol/B1: 3.322	Sterimol/B2: 3.91452	Sterimol/B3: 7.48168
Sterimol/B4: 7.87986	Sterimol/L: 18.1944

Surface and Volume Properties
Accessible surface: 722.236	Positive charged surface: 391.08	Negative charged surface: 320.085	Volume: 390.5
Hydrophobic surface: 634.703	Hydrophilic surface: 87.533

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.