MMsINC Database Search


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MMsINC code: MMs01171272

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C24H22N2O2S/c27-23-17-29-22-12-5-4-11-21(22)26(23)16-19-9-6-10-20(15-19)24(28)25-14-13-18-7-2-1-3-8-18/h1-12,15H,13-14,16-17H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.345 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.39462	SlogP: 4.56437	Reactive groups: 0

Topological Properties
Globularity: 0.0616971	Sterimol/B1: 3.77544	Sterimol/B2: 4.43302	Sterimol/B3: 5.00018
Sterimol/B4: 6.96531	Sterimol/L: 19.1661

Surface and Volume Properties
Accessible surface: 682.9	Positive charged surface: 389.676	Negative charged surface: 293.224	Volume: 388.625
Hydrophobic surface: 562.62	Hydrophilic surface: 120.28

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.